CID 71695482

1-methyl-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H4F3N3O2
SMILES
CN1C(=C(N=N1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H4F3N3O2/c1-11-3(5(6,7)8)2(4(12)13)9-10-11/h1H3,(H,12,13)
InChIKey
QLDVKXHHCZEGAU-UHFFFAOYSA-N
Compound name
1-methyl-5-(trifluoromethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

195.02556 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03284 133.4
[M+Na]+ 218.01478 144.4
[M-H]- 194.01828 128.9
[M+NH4]+ 213.05938 150.2
[M+K]+ 233.98872 142.5
[M+H-H2O]+ 178.02282 124.5
[M+HCOO]- 240.02376 149.4
[M+CH3COO]- 254.03941 179.2
[M+Na-2H]- 216.00023 137.3
[M]+ 195.02501 130.4
[M]- 195.02611 130.4
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