CID 175399

Ns00005366

Structural Information

Molecular Formula

C₁₄H₁₄O₇S₂

SMILES

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

InChI

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

InChIKey

VGRKMGBGMTUWFI-UHFFFAOYSA-N

Compound name

3-methyl-5-(3-methyl-5-sulfophenoxy)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 358.0181 Da
Monoisotopic Mass: 1.7
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.