PubChemLite - 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4h-pyrano[3,2-c]pyridine-3-carbonitrile (C23H17BrN4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC4=C(C=C3Br)OCO4)C(=O)N1CC5=CN=CC=C5

InChI

InChI=1S/C23H17BrN4O4/c1-12-5-19-21(23(29)28(12)10-13-3-2-4-27-9-13)20(15(8-25)22(26)32-19)14-6-17-18(7-16(14)24)31-11-30-17/h2-7,9,20H,10-11,26H2,1H3

InChIKey

CCROLHFXHJZDHG-UHFFFAOYSA-N

Compound name

2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.05061	212.3
[M+Na]+	515.03255	226.6
[M-H]-	491.03605	220.2
[M+NH4]+	510.07715	218.6
[M+K]+	531.00649	213.9
[M+H-H2O]+	475.04059	201.3
[M+HCOO]-	537.04153	223.9
[M+CH3COO]-	551.05718	220.6
[M+Na-2H]-	513.01800	212.6
[M]+	492.04278	226.3
[M]-	492.04388	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.05061

212.3

[M+Na]+

515.03255

226.6

[M-H]-

491.03605

220.2

[M+NH4]+

510.07715

218.6

[M+K]+

531.00649

213.9

[M+H-H2O]+

475.04059

201.3

[M+HCOO]-

537.04153

223.9

[M+CH3COO]-

551.05718

220.6

[M+Na-2H]-

513.01800

212.6

[M]+

492.04278

226.3

[M]-

492.04388

226.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(3-pyridinylmethyl)-5,6-dihydro-4h-pyrano[3,2-c]pyridine-3-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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