CID 165987142

4-formyl-3-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H7ClO3S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)Cl)C=O
InChI
InChI=1S/C8H7ClO3S/c1-6-4-8(13(9,11)12)3-2-7(6)5-10/h2-5H,1H3
InChIKey
AQWSWMZSQJDTMB-UHFFFAOYSA-N
Compound name
4-formyl-3-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.98044 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.987716 138.7
[M+Na]+ 240.969658 150.1
[M-H]- 216.973164 143.7
[M+NH4]+ 236.014263 159.1
[M+K]+ 256.943598 145.8
[M+H-H2O]+ 200.977700 134.8
[M+HCOO]- 262.978641 153.5
[M+CH3COO]- 276.994291 182.1
[M+Na-2H]- 238.955106 143.2
[M]+ 217.97989142 144.8
[M]- 217.98098858 144.8
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.