CID 12338315

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.98625 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.993526 146.0
[M+Na]+ 271.975468 155.8
[M-H]- 247.978974 150.8
[M+NH4]+ 267.020073 164.2
[M+K]+ 287.949408 148.0
[M+H-H2O]+ 231.983510 146.5
[M+HCOO]- 293.984451 161.2
[M+CH3COO]- 308.000101 183.1
[M+Na-2H]- 269.960916 151.5
[M]+ 248.98570142 149.9
[M]- 248.98679858 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

No patent data available for this compound.