CID 86672071

1402411-43-1

Structural Information

Molecular Formula
C5H4F3N3O2
SMILES
C1=C(N=NN1CC(=O)O)C(F)(F)F
InChI
InChI=1S/C5H4F3N3O2/c6-5(7,8)3-1-11(10-9-3)2-4(12)13/h1H,2H2,(H,12,13)
InChIKey
LHKKVYVRJWNYNV-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)triazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

195.02556 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.032836 133.6
[M+Na]+ 218.014778 143.6
[M-H]- 194.018284 128.7
[M+NH4]+ 213.059383 150.0
[M+K]+ 233.988718 141.7
[M+H-H2O]+ 178.022820 124.3
[M+HCOO]- 240.023761 149.6
[M+CH3COO]- 254.039411 178.0
[M+Na-2H]- 216.000226 138.1
[M]+ 195.02501142 130.2
[M]- 195.02610858 130.2
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