CID 129601774

Benzene, 4-[(difluoromethyl)sulfonyl]-1-fluoro-2-nitro-

Structural Information

Molecular Formula
C7H4F3NO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C(F)F)[N+](=O)[O-])F
InChI
InChI=1S/C7H4F3NO4S/c8-5-2-1-4(3-6(5)11(12)13)16(14,15)7(9)10/h1-3,7H
InChIKey
OYZBROOVPCRWIC-UHFFFAOYSA-N
Compound name
4-(difluoromethylsulfonyl)-1-fluoro-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.98131 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.98859 140.8
[M+Na]+ 277.97053 149.6
[M-H]- 253.97403 141.2
[M+NH4]+ 273.01513 157.2
[M+K]+ 293.94447 142.6
[M+H-H2O]+ 237.97857 137.2
[M+HCOO]- 299.97951 156.7
[M+CH3COO]- 313.99516 184.1
[M+Na-2H]- 275.95598 145.3
[M]+ 254.98076 138.0
[M]- 254.98186 138.0
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.