CID 129990123

1824524-04-0

Structural Information

Molecular Formula
C6H6F3N3O2
SMILES
CCN1N=C(C(=N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H6F3N3O2/c1-2-12-10-3(5(13)14)4(11-12)6(7,8)9/h2H2,1H3,(H,13,14)
InChIKey
WAIHYDKFXFRDHR-UHFFFAOYSA-N
Compound name
2-ethyl-5-(trifluoromethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.04121 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04849 138.1
[M+Na]+ 232.03043 148.6
[M-H]- 208.03393 133.4
[M+NH4]+ 227.07503 154.3
[M+K]+ 248.00437 146.4
[M+H-H2O]+ 192.03847 129.0
[M+HCOO]- 254.03941 153.8
[M+CH3COO]- 268.05506 182.2
[M+Na-2H]- 230.01588 141.4
[M]+ 209.04066 135.4
[M]- 209.04176 135.4
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

No patent data available for this compound.