PubChemLite - Schembl18286955 (C23H16F2N6)

Structural Information

Molecular Formula

SMILES

CC1=C2CCN(C2=NC(=N1)NC3=CC=C(C=C3)C#N)C4=C(C=C(C=C4F)/C=C/C#N)F

InChI

InChI=1S/C23H16F2N6/c1-14-18-8-10-31(21-19(24)11-16(3-2-9-26)12-20(21)25)22(18)30-23(28-14)29-17-6-4-15(13-27)5-7-17/h2-7,11-12H,8,10H2,1H3,(H,28,29,30)/b3-2+

InChIKey

XGKULHCJTFYLIC-NSCUHMNNSA-N

Compound name

4-[[7-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenyl]-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]+	415.14772	194.1
[M+Na]+	437.12966	204.5
[M-H]-	413.13316	194.0
[M+NH4]+	432.17426	198.7
[M+K]+	453.10360	193.6
[M+H-H2O]+	397.13770	173.1
[M+HCOO]-	459.13864	200.9
[M+CH3COO]-	473.15429	197.2
[M+Na-2H]-	435.11511	191.0
[M]+	414.13989	183.3
[M]-	414.14099	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.14772

194.1

[M+Na]+

437.12966

204.5

[M-H]-

413.13316

194.0

[M+NH4]+

432.17426

198.7

[M+K]+

453.10360

193.6

[M+H-H2O]+

397.13770

173.1

[M+HCOO]-

459.13864

200.9

[M+CH3COO]-

473.15429

197.2

[M+Na-2H]-

435.11511

191.0

[M]+

414.13989

183.3

[M]-

414.14099

183.3

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

Schembl18286955

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe