CID 43440201

Methyl 3-(chlorosulfonyl)-4,5-dimethylbenzoate

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
CC1=CC(=CC(=C1C)S(=O)(=O)Cl)C(=O)OC
InChI
InChI=1S/C10H11ClO4S/c1-6-4-8(10(12)15-3)5-9(7(6)2)16(11,13)14/h4-5H,1-3H3
InChIKey
GOUDIFHDJZFWQI-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-4,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.00665 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 149.0
[M+Na]+ 284.995868 159.9
[M-H]- 260.999374 154.1
[M+NH4]+ 280.040473 167.8
[M+K]+ 300.969808 156.3
[M+H-H2O]+ 245.003910 145.0
[M+HCOO]- 307.004851 162.4
[M+CH3COO]- 321.020501 191.6
[M+Na-2H]- 282.981316 151.2
[M]+ 262.00610142 157.0
[M]- 262.00719858 157.0
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.