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]+ 218.98772 138.7
[M+Na]+ 240.96966 150.1
[M-H]- 216.97316 143.7
[M+NH4]+ 236.01426 159.1
[M+K]+ 256.94360 145.8
[M+H-H2O]+ 200.97770 134.8
[M+HCOO]- 262.97864 153.5
[M+CH3COO]- 276.99429 182.1
[M+Na-2H]- 238.95511 143.2
[M]+ 217.97989 144.8
[M]- 217.98099 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.