PubChemLite - Schembl18286962 (C23H17FN6)

Structural Information

Molecular Formula

SMILES

CC1=C2CCN(C2=NC(=N1)NC3=CC=C(C=C3)C#N)C4=C(C=C(C=C4)/C=C/C#N)F

InChI

InChI=1S/C23H17FN6/c1-15-19-10-12-30(21-9-6-16(3-2-11-25)13-20(21)24)22(19)29-23(27-15)28-18-7-4-17(14-26)5-8-18/h2-9,13H,10,12H2,1H3,(H,27,28,29)/b3-2+

InChIKey

DOGCPYPHMBPKMV-NSCUHMNNSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2-fluorophenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-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]+	397.15715	194.2
[M+Na]+	419.13909	204.3
[M-H]-	395.14259	194.8
[M+NH4]+	414.18369	199.2
[M+K]+	435.11303	193.3
[M+H-H2O]+	379.14713	173.6
[M+HCOO]-	441.14807	201.6
[M+CH3COO]-	455.16372	197.4
[M+Na-2H]-	417.12454	191.8
[M]+	396.14932	183.8
[M]-	396.15042	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.15715

194.2

[M+Na]+

419.13909

204.3

[M-H]-

395.14259

194.8

[M+NH4]+

414.18369

199.2

[M+K]+

435.11303

193.3

[M+H-H2O]+

379.14713

173.6

[M+HCOO]-

441.14807

201.6

[M+CH3COO]-

455.16372

197.4

[M+Na-2H]-

417.12454

191.8

[M]+

396.14932

183.8

[M]-

396.15042

183.8

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

Schembl18286962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe