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]+ 263.01393 149.0
[M+Na]+ 284.99587 159.9
[M-H]- 260.99937 154.1
[M+NH4]+ 280.04047 167.8
[M+K]+ 300.96981 156.3
[M+H-H2O]+ 245.00391 145.0
[M+HCOO]- 307.00485 162.4
[M+CH3COO]- 321.02050 191.6
[M+Na-2H]- 282.98132 151.2
[M]+ 262.00610 157.0
[M]- 262.00720 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.