PubChemLite - 371124-90-2 (C22H20N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCC=C

InChI

InChI=1S/C22H20N6O2/c1-3-8-25-21(29)16-11-17-20(26-19-14(2)6-5-10-27(19)22(17)30)28(18(16)23)13-15-7-4-9-24-12-15/h3-7,9-12,23H,1,8,13H2,2H3,(H,25,29)

InChIKey

TVAHGQPTOYCGII-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-prop-2-enyl-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-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]+	401.17204	199.7
[M+Na]+	423.15398	210.5
[M-H]-	399.15748	203.8
[M+NH4]+	418.19858	206.7
[M+K]+	439.12792	201.6
[M+H-H2O]+	383.16202	187.4
[M+HCOO]-	445.16296	218.2
[M+CH3COO]-	459.17861	208.2
[M+Na-2H]-	421.13943	206.5
[M]+	400.16421	202.4
[M]-	400.16531	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.17204

199.7

[M+Na]+

423.15398

210.5

[M-H]-

399.15748

203.8

[M+NH4]+

418.19858

206.7

[M+K]+

439.12792

201.6

[M+H-H2O]+

383.16202

187.4

[M+HCOO]-

445.16296

218.2

[M+CH3COO]-

459.17861

208.2

[M+Na-2H]-

421.13943

206.5

[M]+

400.16421

202.4

[M]-

400.16531

202.4

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

371124-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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