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

1
Annotation Hits: 0
References: 43
Patents: 267.93637 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.94365	152.9
[M+Na]+	290.92559	165.8
[M+NH4]+	285.97019	160.3
[M+K]+	306.89953	158.5
[M-H]-	266.92909	152.8
[M+Na-2H]-	288.91104	157.8
[M]+	267.93582	155.6
[M]-	267.93692	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe