PubChemLite - 68814-04-0 (C22H21FN6O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CS(=O)(=O)C)NC2=NC3=C(C=CN3)C(=N2)NC4=C(C(=CC=C4)F)C(=O)N

InChI

InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

InChIKey

VGYXXQRDIVRILX-UHFFFAOYSA-N

Compound name

2-fluoro-6-[[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

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]+	485.14018	208.4
[M+Na]+	507.12212	218.8
[M+NH4]+	502.16672	211.2
[M+K]+	523.09606	214.6
[M-H]-	483.12562	210.7
[M+Na-2H]-	505.10757	214.5
[M]+	484.13235	210.5
[M]-	484.13345	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.14018

208.4

[M+Na]+

507.12212

218.8

[M+NH4]+

502.16672

211.2

[M+K]+

523.09606

214.6

[M-H]-

483.12562

210.7

[M+Na-2H]-

505.10757

214.5

[M]+

484.13235

210.5

[M]-

484.13345

210.5

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

68814-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe