CID 5279639

Chembl187508

Structural Information

Molecular Formula

C₁₄H₁₂O₄S

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)SC(C)C(=O)O

InChI

InChI=1S/C14H12O4S/c1-7-11(15)9-5-3-4-6-10(9)12(16)13(7)19-8(2)14(17)18/h3-6,8H,1-2H3,(H,17,18)

InChIKey

WTHMUBUXTRZTIK-UHFFFAOYSA-N

Compound name

2-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 276.04562 Da
Monoisotopic Mass: 2.5
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	156.9
[M+Na]+	299.03484	165.3
[M-H]-	275.03834	160.4
[M+NH4]+	294.07944	174.1
[M+K]+	315.00878	161.6
[M+H-H2O]+	259.04288	151.3
[M+HCOO]-	321.04382	170.7
[M+CH3COO]-	335.05947	197.7
[M+Na-2H]-	297.02029	157.1
[M]+	276.04507	160.5
[M]-	276.04617	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe