PubChemLite - Chembl583037 (C25H23N7O3S)

Structural Information

Molecular Formula

SMILES

C1CS(=O)(=O)CCC1C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C25H23N7O3S/c33-36(34)12-10-19(11-13-36)23-21(14-26-25-22(15-27-32(23)25)24-28-30-31-29-24)18-6-8-20(9-7-18)35-16-17-4-2-1-3-5-17/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31)

InChIKey

NMKZXJCWZGLCIA-UHFFFAOYSA-N

Compound name

4-[6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]thiane 1,1-dioxide

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]+	502.16558	212.9
[M+Na]+	524.14752	223.2
[M-H]-	500.15102	221.1
[M+NH4]+	519.19212	215.9
[M+K]+	540.12146	214.3
[M+H-H2O]+	484.15556	200.5
[M+HCOO]-	546.15650	221.6
[M+CH3COO]-	560.17215	219.5
[M+Na-2H]-	522.13297	211.6
[M]+	501.15775	214.6
[M]-	501.15885	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16558

212.9

[M+Na]+

524.14752

223.2

[M-H]-

500.15102

221.1

[M+NH4]+

519.19212

215.9

[M+K]+

540.12146

214.3

[M+H-H2O]+

484.15556

200.5

[M+HCOO]-

546.15650

221.6

[M+CH3COO]-

560.17215

219.5

[M+Na-2H]-

522.13297

211.6

[M]+

501.15775

214.6

[M]-

501.15885

214.6

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

Chembl583037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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