CID 15958157

Schembl14014962

Structural Information

Molecular Formula
C22H25N3O2S
SMILES
CC(C)SC1=CC=C(C=C1)C2=C(N3C(=C(C=N3)C(=O)O)N=C2)C4CCCCC4
InChI
InChI=1S/C22H25N3O2S/c1-14(2)28-17-10-8-15(9-11-17)18-12-23-21-19(22(26)27)13-24-25(21)20(18)16-6-4-3-5-7-16/h8-14,16H,3-7H2,1-2H3,(H,26,27)
InChIKey
PGNKRJNAUYRCMB-UHFFFAOYSA-N
Compound name
7-cyclohexyl-6-(4-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

395.16675 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17403 194.1
[M+Na]+ 418.15597 200.8
[M-H]- 394.15947 199.4
[M+NH4]+ 413.20057 203.7
[M+K]+ 434.12991 194.2
[M+H-H2O]+ 378.16401 184.7
[M+HCOO]- 440.16495 203.2
[M+CH3COO]- 454.18060 202.1
[M+Na-2H]- 416.14142 191.0
[M]+ 395.16620 194.8
[M]- 395.16730 194.8
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

patents stripe