PubChemLite - Schembl12445082 (C27H21N7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CN=CC=C3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N

InChI

InChI=1S/C27H21N7/c1-18-13-21(5-3-11-28)14-19(2)25(18)33-26-24(22-6-4-12-30-16-22)17-31-27(34-26)32-23-9-7-20(15-29)8-10-23/h3-10,12-14,16-17H,1-2H3,(H2,31,32,33,34)/b5-3+

InChIKey

LGIRGBYSFZLDKY-HWKANZROSA-N

Compound name

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-pyridin-3-ylpyrimidin-2-yl]amino]benzonitrile

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]+	444.19313	210.8
[M+Na]+	466.17507	219.0
[M-H]-	442.17857	212.4
[M+NH4]+	461.21967	211.7
[M+K]+	482.14901	208.7
[M+H-H2O]+	426.18311	189.3
[M+HCOO]-	488.18405	219.1
[M+CH3COO]-	502.19970	212.4
[M+Na-2H]-	464.16052	209.1
[M]+	443.18530	200.3
[M]-	443.18640	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19313

210.8

[M+Na]+

466.17507

219.0

[M-H]-

442.17857

212.4

[M+NH4]+

461.21967

211.7

[M+K]+

482.14901

208.7

[M+H-H2O]+

426.18311

189.3

[M+HCOO]-

488.18405

219.1

[M+CH3COO]-

502.19970

212.4

[M+Na-2H]-

464.16052

209.1

[M]+

443.18530

200.3

[M]-

443.18640

200.3

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

Schembl12445082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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