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]+ 222.067336 144.4
[M+Na]+ 244.049278 154.0
[M-H]- 220.052784 145.2
[M+NH4]+ 239.093883 159.6
[M+K]+ 260.023218 150.4
[M+H-H2O]+ 204.057320 135.0
[M+HCOO]- 266.058261 164.0
[M+CH3COO]- 280.073911 184.6
[M+Na-2H]- 242.034726 148.3
[M]+ 221.05951142 143.7
[M]- 221.06060858 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.