CID 66614

88-39-1

Structural Information

Molecular Formula

C₇H₆O₇S₂

SMILES

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

InChI

InChI=1S/C7H6O7S2/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14/h1-4H,(H,9,10,11)(H,12,13,14)

InChIKey

PQYVGRGYAZDHFY-UHFFFAOYSA-N

Compound name

4-formylbenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 843
Patents: 265.9555 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]+	266.96278	151.3
[M+Na]+	288.94472	160.3
[M-H]-	264.94822	152.4
[M+NH4]+	283.98932	166.4
[M+K]+	304.91866	155.7
[M+H-H2O]+	248.95276	146.2
[M+HCOO]-	310.95370	161.6
[M+CH3COO]-	324.96935	183.0
[M+Na-2H]-	286.93017	155.8
[M]+	265.95495	155.5
[M]-	265.95605	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe