CID 296306

1-chloro-4-difluoromethanesulfonyl-2-nitrobenzene

Structural Information

Molecular Formula
C7H4ClF2NO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H4ClF2NO4S/c8-5-2-1-4(3-6(5)11(12)13)16(14,15)7(9)10/h1-3,7H
InChIKey
JOZYBWSIYOLHHH-UHFFFAOYSA-N
Compound name
1-chloro-4-(difluoromethylsulfonyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.95175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95903 143.9
[M+Na]+ 293.94097 153.1
[M-H]- 269.94447 145.7
[M+NH4]+ 288.98557 160.6
[M+K]+ 309.91491 145.0
[M+H-H2O]+ 253.94901 142.5
[M+HCOO]- 315.94995 156.5
[M+CH3COO]- 329.96560 185.1
[M+Na-2H]- 291.92642 148.6
[M]+ 270.95120 144.4
[M]- 270.95230 144.4
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

patents stripe