CID 43455752

2-chloro-3-methyl-5-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H5Cl2NO4S
SMILES
CC1=CC(=CC(=C1Cl)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5Cl2NO4S/c1-4-2-5(10(11)12)3-6(7(4)8)15(9,13)14/h2-3H,1H3
InChIKey
XSAANHICTIQCKE-UHFFFAOYSA-N
Compound name
2-chloro-3-methyl-5-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.93164 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.93892 148.0
[M+Na]+ 291.92086 158.0
[M-H]- 267.92436 152.3
[M+NH4]+ 286.96546 165.6
[M+K]+ 307.89480 149.5
[M+H-H2O]+ 251.92890 149.7
[M+HCOO]- 313.92984 158.5
[M+CH3COO]- 327.94549 184.8
[M+Na-2H]- 289.90631 153.1
[M]+ 268.93109 152.4
[M]- 268.93219 152.4
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

No patent data available for this compound.