PubChemLite - 957054-30-7 (C23H27N7O3S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6

InChI

InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)

InChIKey

LHNIIDJUOCFXAP-UHFFFAOYSA-N

Compound name

4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

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]+	514.16898	209.1
[M+Na]+	536.15092	222.9
[M+NH4]+	531.19552	214.2
[M+K]+	552.12486	217.4
[M-H]-	512.15442	213.9
[M+Na-2H]-	534.13637	214.6
[M]+	513.16115	213.3
[M]-	513.16225	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.16898

209.1

[M+Na]+

536.15092

222.9

[M+NH4]+

531.19552

214.2

[M+K]+

552.12486

217.4

[M-H]-

512.15442

213.9

[M+Na-2H]-

534.13637

214.6

[M]+

513.16115

213.3

[M]-

513.16225

213.3

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

957054-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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