CID 62054883

1111881-70-9

Structural Information

Molecular Formula
C12H10F3N3O2
SMILES
CC1=C(N=NN1CC2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H10F3N3O2/c1-7-10(11(19)20)16-17-18(7)6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,19,20)
InChIKey
YEJLVTLDKVKEEO-UHFFFAOYSA-N
Compound name
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07978 159.5
[M+Na]+ 308.06172 169.7
[M-H]- 284.06522 158.1
[M+NH4]+ 303.10632 172.5
[M+K]+ 324.03566 165.1
[M+H-H2O]+ 268.06976 148.9
[M+HCOO]- 330.07070 174.6
[M+CH3COO]- 344.08635 197.0
[M+Na-2H]- 306.04717 161.3
[M]+ 285.07195 157.1
[M]- 285.07305 157.1
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

No patent data available for this compound.