CID 67137

121-48-2

Structural Information

Molecular Formula

C₇H₆O₈S₂

SMILES

C1=C(C=C(C=C1S(=O)(=O)O)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C7H6O8S2/c8-7(9)4-1-5(16(10,11)12)3-6(2-4)17(13,14)15/h1-3H,(H,8,9)(H,10,11,12)(H,13,14,15)

InChIKey

LZRAAMHXKXNHEF-UHFFFAOYSA-N

Compound name

3,5-disulfobenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 165
Patents: 281.9504 Da
Monoisotopic Mass: -1.1
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]+	282.95768	153.3
[M+Na]+	304.93962	160.9
[M-H]-	280.94312	152.7
[M+NH4]+	299.98422	166.6
[M+K]+	320.91356	156.8
[M+H-H2O]+	264.94766	148.2
[M+HCOO]-	326.94860	161.2
[M+CH3COO]-	340.96425	184.0
[M+Na-2H]-	302.92507	157.0
[M]+	281.94985	156.4
[M]-	281.95095	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe