CID 62055759

1247989-92-9

Structural Information

Molecular Formula
C6H7F2N3O2
SMILES
CC1=C(N=NN1CC(F)F)C(=O)O
InChI
InChI=1S/C6H7F2N3O2/c1-3-5(6(12)13)9-10-11(3)2-4(7)8/h4H,2H2,1H3,(H,12,13)
InChIKey
AWSWFLYSJXNPTO-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05063 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05791 134.9
[M+Na]+ 214.03985 144.6
[M-H]- 190.04335 131.3
[M+NH4]+ 209.08445 151.6
[M+K]+ 230.01379 143.0
[M+H-H2O]+ 174.04789 126.0
[M+HCOO]- 236.04883 152.3
[M+CH3COO]- 250.06448 180.6
[M+Na-2H]- 212.02530 136.8
[M]+ 191.05008 133.5
[M]- 191.05118 133.5
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.