CID 131296544

2,2-difluoro-1-(1h-1,2,4-triazol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C4H3F2N3O
SMILES
C1=NNC(=N1)C(=O)C(F)F
InChI
InChI=1S/C4H3F2N3O/c5-3(6)2(10)4-7-1-8-9-4/h1,3H,(H,7,8,9)
InChIKey
GSKLRBIDXMNCNG-UHFFFAOYSA-N
Compound name
2,2-difluoro-1-(1H-1,2,4-triazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.02441 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03169 123.4
[M+Na]+ 170.01363 132.2
[M-H]- 146.01713 119.3
[M+NH4]+ 165.05823 141.3
[M+K]+ 185.98757 130.7
[M+H-H2O]+ 130.02167 114.3
[M+HCOO]- 192.02261 141.2
[M+CH3COO]- 206.03826 170.3
[M+Na-2H]- 167.99908 127.7
[M]+ 147.02386 119.1
[M]- 147.02496 119.1
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.