CID 67289880

1-(3-chloropyridin-2-yl)-3-{[5-(trifluoromethyl)-2h-tetrazol-2-yl]methyl}-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C12H7ClF3N7O2
SMILES
C1=CC(=C(N=C1)N2C(=CC(=N2)CN3N=C(N=N3)C(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C12H7ClF3N7O2/c13-7-2-1-3-17-9(7)23-8(10(24)25)4-6(19-23)5-22-20-11(18-21-22)12(14,15)16/h1-4H,5H2,(H,24,25)
InChIKey
VRJIBCBHABNTRG-UHFFFAOYSA-N
Compound name
2-(3-chloropyridin-2-yl)-5-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
Patents

373.03018 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03746 173.9
[M+Na]+ 396.01940 186.9
[M-H]- 372.02290 172.3
[M+NH4]+ 391.06400 180.3
[M+K]+ 411.99334 179.9
[M+H-H2O]+ 356.02744 160.5
[M+HCOO]- 418.02838 182.1
[M+CH3COO]- 432.04403 182.9
[M+Na-2H]- 394.00485 174.7
[M]+ 373.02963 175.5
[M]- 373.03073 175.5
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