CID 43325189

5-cyclopropyl-1-(3-fluorophenyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H10FN3O2
SMILES
C1CC1C2=C(N=NN2C3=CC(=CC=C3)F)C(=O)O
InChI
InChI=1S/C12H10FN3O2/c13-8-2-1-3-9(6-8)16-11(7-4-5-7)10(12(17)18)14-15-16/h1-3,6-7H,4-5H2,(H,17,18)
InChIKey
QHVFONDASFXSMA-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-(3-fluorophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0757 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08298 156.2
[M+Na]+ 270.06492 167.6
[M-H]- 246.06842 160.8
[M+NH4]+ 265.10952 165.8
[M+K]+ 286.03886 161.5
[M+H-H2O]+ 230.07296 146.7
[M+HCOO]- 292.07390 175.6
[M+CH3COO]- 306.08955 167.5
[M+Na-2H]- 268.05037 158.1
[M]+ 247.07515 157.6
[M]- 247.07625 157.6
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.