PubChemLite - Max-40279 (C22H23FN6OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC(=NC=C2S1)NC3=CN(N=C3)C4CCNCC4)C5=C(C=C(C=C5)F)OC

InChI

InChI=1S/C22H23FN6OS/c1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28)

InChIKey

AVIOBQFPAGEICQ-UHFFFAOYSA-N

Compound name

7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

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]+	439.17110	200.0
[M+Na]+	461.15304	209.9
[M-H]-	437.15654	206.4
[M+NH4]+	456.19764	207.3
[M+K]+	477.12698	201.1
[M+H-H2O]+	421.16108	189.1
[M+HCOO]-	483.16202	210.6
[M+CH3COO]-	497.17767	207.9
[M+Na-2H]-	459.13849	196.8
[M]+	438.16327	200.4
[M]-	438.16437	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17110

200.0

[M+Na]+

461.15304

209.9

[M-H]-

437.15654

206.4

[M+NH4]+

456.19764

207.3

[M+K]+

477.12698

201.1

[M+H-H2O]+

421.16108

189.1

[M+HCOO]-

483.16202

210.6

[M+CH3COO]-

497.17767

207.9

[M+Na-2H]-

459.13849

196.8

[M]+

438.16327

200.4

[M]-

438.16437

200.4

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

Max-40279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe