CID 385828

Nsc677222

Structural Information

Molecular Formula

C₁₄H₁₂O₄S

SMILES

C1=CC=C(C(=C1)C(=O)O)SCC2=C(C=CC(=C2)O)O

InChI

InChI=1S/C14H12O4S/c15-10-5-6-12(16)9(7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7,15-16H,8H2,(H,17,18)

InChIKey

PVFLSKPRENQKJV-UHFFFAOYSA-N

Compound name

2-[(2,5-dihydroxyphenyl)methylsulfanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 276.04562 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]+	277.05290	158.9
[M+Na]+	299.03484	166.5
[M-H]-	275.03834	162.1
[M+NH4]+	294.07944	173.4
[M+K]+	315.00878	161.2
[M+H-H2O]+	259.04288	152.4
[M+HCOO]-	321.04382	173.6
[M+CH3COO]-	335.05947	190.2
[M+Na-2H]-	297.02029	159.8
[M]+	276.04507	160.2
[M]-	276.04617	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe