CID 3042413

59687-52-4

Structural Information

Molecular Formula

C₁₄H₁₄O₇S₂

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O)C

InChI

InChI=1S/C14H14O7S2/c1-9-3-5-12(7-10(9)2)23(19,20)21-11-4-6-13(15)14(8-11)22(16,17)18/h3-8,15H,1-2H3,(H,16,17,18)

InChIKey

UPZYBJDWPVUXBU-UHFFFAOYSA-N

Compound name

5-(3,4-dimethylphenyl)sulfonyloxy-2-hydroxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.0181 Da
Monoisotopic Mass: 2.7
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]+	359.025376	176.2
[M+Na]+	381.007318	184.7
[M-H]-	357.010824	180.4
[M+NH4]+	376.051923	187.8
[M+K]+	396.981258	179.6
[M+H-H2O]+	341.015360	169.6
[M+HCOO]-	403.016301	185.6
[M+CH3COO]-	417.031951	203.1
[M+Na-2H]-	378.992766	179.5
[M]+	358.01755142	181.8
[M]-	358.01864858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.