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]+ 249.993526 147.0
[M+Na]+ 271.975468 156.0
[M-H]- 247.978974 151.5
[M+NH4]+ 267.020073 164.9
[M+K]+ 287.949408 148.1
[M+H-H2O]+ 231.983510 147.2
[M+HCOO]- 293.984451 162.3
[M+CH3COO]- 308.000101 181.9
[M+Na-2H]- 269.960916 153.0
[M]+ 248.98570142 150.5
[M]- 248.98679858 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.