CID 309510

59815-29-1

Structural Information

Molecular Formula

C₁₀H₁₁ClO₄S

SMILES

CC(C)C1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl

InChI

InChI=1S/C10H11ClO4S/c1-6(2)8-4-3-7(10(12)13)5-9(8)16(11,14)15/h3-6H,1-2H3,(H,12,13)

InChIKey

KSRCCOHUNHPILB-UHFFFAOYSA-N

Compound name

3-chlorosulfonyl-4-propan-2-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 262.00665 Da
Monoisotopic Mass: 2.6
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]+	263.01393	154.5
[M+Na]+	284.99587	165.6
[M+NH4]+	280.04047	161.0
[M+K]+	300.96981	159.8
[M-H]-	260.99937	153.7
[M+Na-2H]-	282.98132	158.2
[M]+	262.00610	156.4
[M]-	262.00720	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe