PubChemLite - Nsc657976 (C22H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21ClN4O4S/c1-11-17-19(13-9-15(29-2)18(31-4)16(10-13)30-3)32-22(24)25-20(17)27(26-11)21(28)12-5-7-14(23)8-6-12/h5-10,19H,1-4H3,(H2,24,25)

InChIKey

VEHDNVUNMNHFLO-UHFFFAOYSA-N

Compound name

[6-amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(4-chlorophenyl)methanone

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]+	473.10448	211.0
[M+Na]+	495.08642	221.6
[M-H]-	471.08992	218.7
[M+NH4]+	490.13102	219.3
[M+K]+	511.06036	215.4
[M+H-H2O]+	455.09446	201.9
[M+HCOO]-	517.09540	219.8
[M+CH3COO]-	531.11105	219.7
[M+Na-2H]-	493.07187	207.5
[M]+	472.09665	220.2
[M]-	472.09775	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10448

211.0

[M+Na]+

495.08642

221.6

[M-H]-

471.08992

218.7

[M+NH4]+

490.13102

219.3

[M+K]+

511.06036

215.4

[M+H-H2O]+

455.09446

201.9

[M+HCOO]-

517.09540

219.8

[M+CH3COO]-

531.11105

219.7

[M+Na-2H]-

493.07187

207.5

[M]+

472.09665

220.2

[M]-

472.09775

220.2

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

Nsc657976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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