CID 137964710

(3-methyl-4-nitrophenyl)methanesulfonyl chloride

Structural Information

Molecular Formula
C8H8ClNO4S
SMILES
CC1=C(C=CC(=C1)CS(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO4S/c1-6-4-7(5-15(9,13)14)2-3-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey
PYOCHNIHARCSOX-UHFFFAOYSA-N
Compound name
(3-methyl-4-nitrophenyl)methanesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.98625 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.99353 147.0
[M+Na]+ 271.97547 156.0
[M-H]- 247.97897 151.5
[M+NH4]+ 267.02007 164.9
[M+K]+ 287.94941 148.1
[M+H-H2O]+ 231.98351 147.2
[M+HCOO]- 293.98445 162.3
[M+CH3COO]- 308.00010 181.9
[M+Na-2H]- 269.96092 153.0
[M]+ 248.98570 150.5
[M]- 248.98680 150.5
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.