PubChemLite - Schembl14014636 (C24H23N7OS)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=CS6

InChI

InChI=1S/C24H23N7OS/c1-2-5-17(6-3-1)22-20(13-25-24-21(14-26-31(22)24)23-27-29-30-28-23)16-8-10-18(11-9-16)32-15-19-7-4-12-33-19/h4,7-14,17H,1-3,5-6,15H2,(H,27,28,29,30)

InChIKey

OQLPPZRMALSAFE-UHFFFAOYSA-N

Compound name

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-(thiophen-2-ylmethoxy)phenyl]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]+	458.17578	199.6
[M+Na]+	480.15772	210.0
[M-H]-	456.16122	208.8
[M+NH4]+	475.20232	205.1
[M+K]+	496.13166	201.7
[M+H-H2O]+	440.16576	189.0
[M+HCOO]-	502.16670	210.8
[M+CH3COO]-	516.18235	207.6
[M+Na-2H]-	478.14317	195.4
[M]+	457.16795	202.0
[M]-	457.16905	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17578

199.6

[M+Na]+

480.15772

210.0

[M-H]-

456.16122

208.8

[M+NH4]+

475.20232

205.1

[M+K]+

496.13166

201.7

[M+H-H2O]+

440.16576

189.0

[M+HCOO]-

502.16670

210.8

[M+CH3COO]-

516.18235

207.6

[M+Na-2H]-

478.14317

195.4

[M]+

457.16795

202.0

[M]-

457.16905

202.0

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

Schembl14014636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe