CID 6494334

887035-89-4

Structural Information

Molecular Formula
C10H8FN3O2
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C10H8FN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
AEXWTPJOQWLAFH-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

221.06006 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06734 144.4
[M+Na]+ 244.04928 155.0
[M-H]- 220.05278 145.7
[M+NH4]+ 239.09388 160.0
[M+K]+ 260.02322 151.4
[M+H-H2O]+ 204.05732 135.4
[M+HCOO]- 266.05826 164.0
[M+CH3COO]- 280.07391 185.8
[M+Na-2H]- 242.03473 147.6
[M]+ 221.05951 144.2
[M]- 221.06061 144.2
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