CID 3020661

Methyl 4-chloro-2-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3
InChIKey
AKVPERSFJZUJKD-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

267.93637 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.943646 146.1
[M+Na]+ 290.925588 157.1
[M-H]- 266.929094 150.7
[M+NH4]+ 285.970193 164.8
[M+K]+ 306.899528 152.7
[M+H-H2O]+ 250.933630 143.1
[M+HCOO]- 312.934571 155.2
[M+CH3COO]- 326.950221 189.0
[M+Na-2H]- 288.911036 149.3
[M]+ 267.93582142 153.9
[M]- 267.93691858 153.9
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