CID 18315070

Schembl4407888

Structural Information

Molecular Formula
C4H5F2N3O
SMILES
CC1=NNC(=O)N1C(F)F
InChI
InChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h3H,1H3,(H,8,10)
InChIKey
XTTLZJXMGRHJPT-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

61
Patents

149.04007 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.04735 123.3
[M+Na]+ 172.02929 134.3
[M-H]- 148.03279 119.9
[M+NH4]+ 167.07389 142.0
[M+K]+ 188.00323 132.2
[M+H-H2O]+ 132.03733 114.9
[M+HCOO]- 194.03827 142.1
[M+CH3COO]- 208.05392 171.8
[M+Na-2H]- 170.01474 127.4
[M]+ 149.03952 120.4
[M]- 149.04062 120.4
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.