PubChemLite - Schembl18286954 (C23H16ClFN6)

Structural Information

Molecular Formula

SMILES

CC1=C2CCN(C2=NC(=N1)NC3=CC=C(C=C3)C#N)C4=C(C=C(C=C4Cl)/C=C/C#N)F

InChI

InChI=1S/C23H16ClFN6/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

LMWJJNYJMUAHFS-NSCUHMNNSA-N

Compound name

4-[[7-[2-chloro-4-[(E)-2-cyanoethenyl]-6-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]+	431.11818	199.2
[M+Na]+	453.10012	210.4
[M-H]-	429.10362	199.9
[M+NH4]+	448.14472	204.1
[M+K]+	469.07406	198.7
[M+H-H2O]+	413.10816	179.0
[M+HCOO]-	475.10910	203.6
[M+CH3COO]-	489.12475	202.3
[M+Na-2H]-	451.08557	195.9
[M]+	430.11035	190.6
[M]-	430.11145	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.11818

199.2

[M+Na]+

453.10012

210.4

[M-H]-

429.10362

199.9

[M+NH4]+

448.14472

204.1

[M+K]+

469.07406

198.7

[M+H-H2O]+

413.10816

179.0

[M+HCOO]-

475.10910

203.6

[M+CH3COO]-

489.12475

202.3

[M+Na-2H]-

451.08557

195.9

[M]+

430.11035

190.6

[M]-

430.11145

190.6

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

Schembl18286954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe