CID 12580764

2,3-dimethyl-6-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])S(=O)(=O)Cl)C
InChI
InChI=1S/C8H8ClNO4S/c1-5-3-4-7(10(11)12)8(6(5)2)15(9,13)14/h3-4H,1-2H3
InChIKey
ZWGGLZXKSAJVBY-UHFFFAOYSA-N
Compound name
2,3-dimethyl-6-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

248.98625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99353 146.0
[M+Na]+ 271.97547 155.8
[M-H]- 247.97897 150.8
[M+NH4]+ 267.02007 164.2
[M+K]+ 287.94941 148.0
[M+H-H2O]+ 231.98351 146.5
[M+HCOO]- 293.98445 161.2
[M+CH3COO]- 308.00010 183.1
[M+Na-2H]- 269.96092 151.5
[M]+ 248.98570 149.9
[M]- 248.98680 149.9
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