CID 49814354

1260912-27-3

Structural Information

Molecular Formula
C10H8FN3O2
SMILES
C1=CC(=CC(=C1)F)CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C10H8FN3O2/c11-8-3-1-2-7(4-8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
InChIKey
LSDGCYGSFJXEKI-UHFFFAOYSA-N
Compound name
1-[(3-fluorophenyl)methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

221.06006 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06734 144.4
[M+Na]+ 244.04928 154.0
[M-H]- 220.05278 145.2
[M+NH4]+ 239.09388 159.6
[M+K]+ 260.02322 150.4
[M+H-H2O]+ 204.05732 135.0
[M+HCOO]- 266.05826 164.0
[M+CH3COO]- 280.07391 184.6
[M+Na-2H]- 242.03473 148.3
[M]+ 221.05951 143.7
[M]- 221.06061 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.