CID 71757344

5-(difluoromethyl)-1-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H5F2N3O2
SMILES
CN1C(=C(N=N1)C(=O)O)C(F)F
InChI
InChI=1S/C5H5F2N3O2/c1-10-3(4(6)7)2(5(11)12)8-9-10/h4H,1H3,(H,11,12)
InChIKey
RMZYHRQIGZSXQM-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

177.03499 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04227 130.2
[M+Na]+ 200.02421 140.4
[M-H]- 176.02771 126.8
[M+NH4]+ 195.06881 147.6
[M+K]+ 215.99815 139.0
[M+H-H2O]+ 160.03225 121.6
[M+HCOO]- 222.03319 148.0
[M+CH3COO]- 236.04884 177.7
[M+Na-2H]- 198.00966 132.7
[M]+ 177.03444 128.5
[M]- 177.03554 128.5
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

patents stripe