CID 63194734

Methyl 3-chloro-5-(chlorosulfonyl)-4-methylbenzoate

Structural Information

Molecular Formula
C9H8Cl2O4S
SMILES
CC1=C(C=C(C=C1Cl)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C9H8Cl2O4S/c1-5-7(10)3-6(9(12)15-2)4-8(5)16(11,13)14/h3-4H,1-2H3
InChIKey
FQJPREUPYYUQSQ-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-chlorosulfonyl-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.95203 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95931 149.5
[M+Na]+ 304.94125 161.0
[M-H]- 280.94475 154.4
[M+NH4]+ 299.98585 168.0
[M+K]+ 320.91519 156.4
[M+H-H2O]+ 264.94929 146.7
[M+HCOO]- 326.95023 158.3
[M+CH3COO]- 340.96588 193.2
[M+Na-2H]- 302.92670 151.7
[M]+ 281.95148 158.1
[M]- 281.95258 158.1
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.