PubChemLite - Schembl4805673 (C23H21F2N5O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=CC=C1)CC2=CN(C3=CN=C(C=C32)C(=O)NO)CC4=C(C=C(C=C4)F)F

InChI

InChI=1S/C23H21F2N5O2/c1-29(11-15-3-2-6-26-9-15)12-17-14-30(13-16-4-5-18(24)7-20(16)25)22-10-27-21(8-19(17)22)23(31)28-32/h2-10,14,32H,11-13H2,1H3,(H,28,31)

InChIKey

MBWPZLDWLVWQLJ-UHFFFAOYSA-N

Compound name

1-[(2,4-difluorophenyl)methyl]-N-hydroxy-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolo[2,3-c]pyridine-5-carboxamide

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]+	438.17360	202.8
[M+Na]+	460.15554	210.9
[M-H]-	436.15904	208.0
[M+NH4]+	455.20014	210.0
[M+K]+	476.12948	203.9
[M+H-H2O]+	420.16358	189.3
[M+HCOO]-	482.16452	221.5
[M+CH3COO]-	496.18017	210.9
[M+Na-2H]-	458.14099	204.2
[M]+	437.16577	204.3
[M]-	437.16687	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.17360

202.8

[M+Na]+

460.15554

210.9

[M-H]-

436.15904

208.0

[M+NH4]+

455.20014

210.0

[M+K]+

476.12948

203.9

[M+H-H2O]+

420.16358

189.3

[M+HCOO]-

482.16452

221.5

[M+CH3COO]-

496.18017

210.9

[M+Na-2H]-

458.14099

204.2

[M]+

437.16577

204.3

[M]-

437.16687

204.3

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

Schembl4805673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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