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]+ 286.079776 159.5
[M+Na]+ 308.061718 169.7
[M-H]- 284.065224 158.1
[M+NH4]+ 303.106323 172.5
[M+K]+ 324.035658 165.1
[M+H-H2O]+ 268.069760 148.9
[M+HCOO]- 330.070701 174.6
[M+CH3COO]- 344.086351 197.0
[M+Na-2H]- 306.047166 161.3
[M]+ 285.07195142 157.1
[M]- 285.07304858 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.