CID 71757061

4-fluoro-3-methyl-5-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H5ClFNO4S
SMILES
CC1=CC(=CC(=C1F)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C7H5ClFNO4S/c1-4-2-5(15(8,13)14)3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey
AXMNPGZISRKDDL-UHFFFAOYSA-N
Compound name
4-fluoro-3-methyl-5-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.96118 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.968456 142.9
[M+Na]+ 275.950398 153.2
[M-H]- 251.953904 146.4
[M+NH4]+ 270.995003 160.8
[M+K]+ 291.924338 145.1
[M+H-H2O]+ 235.958440 142.6
[M+HCOO]- 297.959381 157.4
[M+CH3COO]- 311.975031 182.8
[M+Na-2H]- 273.935846 148.4
[M]+ 252.96063142 145.3
[M]- 252.96172858 145.3
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

No patent data available for this compound.