CID 58526622

3-(difluoromethyl)-5-fluoro-1-methyl-1h-pyrazole-4-carbonyl fluoride

Structural Information

Molecular Formula
C6H4F4N2O
SMILES
CN1C(=C(C(=N1)C(F)F)C(=O)F)F
InChI
InChI=1S/C6H4F4N2O/c1-12-5(9)2(6(10)13)3(11-12)4(7)8/h4H,1H3
InChIKey
CXMYJZYKGYORER-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carbonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

196.02597 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03325 130.8
[M+Na]+ 219.01519 142.1
[M-H]- 195.01869 127.7
[M+NH4]+ 214.05979 149.7
[M+K]+ 234.98913 140.1
[M+H-H2O]+ 179.02323 121.2
[M+HCOO]- 241.02417 148.7
[M+CH3COO]- 255.03982 185.2
[M+Na-2H]- 217.00064 131.6
[M]+ 196.02542 127.3
[M]- 196.02652 127.3
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