CID 117830

Methyl 2-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H7ClO4S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3
InChIKey
HUNUAFNLLYVTQD-UHFFFAOYSA-N
Compound name
methyl 2-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1133
Patents

233.97536 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98264 142.1
[M+Na]+ 256.96458 152.3
[M-H]- 232.96808 146.9
[M+NH4]+ 252.00918 161.5
[M+K]+ 272.93852 149.0
[M+H-H2O]+ 216.97262 138.0
[M+HCOO]- 278.97356 156.2
[M+CH3COO]- 292.98921 183.2
[M+Na-2H]- 254.95003 146.5
[M]+ 233.97481 148.7
[M]- 233.97591 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe