PubChemLite - Chembl572078 (C25H23N7OS)

Structural Information

Molecular Formula

SMILES

C1CSCCC1C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C25H23N7OS/c1-2-4-17(5-3-1)16-33-20-8-6-18(7-9-20)21-14-26-25-22(24-28-30-31-29-24)15-27-32(25)23(21)19-10-12-34-13-11-19/h1-9,14-15,19H,10-13,16H2,(H,28,29,30,31)

InChIKey

SLULCEOJZDCANW-UHFFFAOYSA-N

Compound name

6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)-7-(thian-4-yl)pyrazolo[1,5-a]pyrimidine

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]+	470.17578	204.9
[M+Na]+	492.15772	213.8
[M-H]-	468.16122	212.3
[M+NH4]+	487.20232	207.4
[M+K]+	508.13166	204.0
[M+H-H2O]+	452.16576	192.6
[M+HCOO]-	514.16670	213.1
[M+CH3COO]-	528.18235	211.3
[M+Na-2H]-	490.14317	202.8
[M]+	469.16795	204.6
[M]-	469.16905	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17578

204.9

[M+Na]+

492.15772

213.8

[M-H]-

468.16122

212.3

[M+NH4]+

487.20232

207.4

[M+K]+

508.13166

204.0

[M+H-H2O]+

452.16576

192.6

[M+HCOO]-

514.16670

213.1

[M+CH3COO]-

528.18235

211.3

[M+Na-2H]-

490.14317

202.8

[M]+

469.16795

204.6

[M]-

469.16905

204.6

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

Chembl572078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe