CID 15958159

7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(1h-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C20H21N7OS
SMILES
CS(=O)C1=CC=C(C=C1)C2=C(N3C(=C(C=N3)C4=NNN=N4)N=C2)C5CCCCC5
InChI
InChI=1S/C20H21N7OS/c1-29(28)15-9-7-13(8-10-15)16-11-21-20-17(19-23-25-26-24-19)12-22-27(20)18(16)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24,25,26)
InChIKey
QWGDMSDMCOHWNI-UHFFFAOYSA-N
Compound name
7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.15283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16011 193.4
[M+Na]+ 430.14205 203.3
[M-H]- 406.14555 198.4
[M+NH4]+ 425.18665 198.9
[M+K]+ 446.11599 194.9
[M+H-H2O]+ 390.15009 182.6
[M+HCOO]- 452.15103 201.2
[M+CH3COO]- 466.16668 200.9
[M+Na-2H]- 428.12750 190.4
[M]+ 407.15228 193.2
[M]- 407.15338 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.