CID 391253

Nsc690150

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S₂

SMILES

C1=CC=C(C(=C1)C(=O)O)SC2=CN=C(S2)N

InChI

InChI=1S/C10H8N2O2S2/c11-10-12-5-8(16-10)15-7-4-2-1-3-6(7)9(13)14/h1-5H,(H2,11,12)(H,13,14)

InChIKey

NLEZXFVPRPSTOE-UHFFFAOYSA-N

Compound name

2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.00272 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]+	253.01000	151.0
[M+Na]+	274.99194	160.3
[M-H]-	250.99544	155.2
[M+NH4]+	270.03654	168.2
[M+K]+	290.96588	154.6
[M+H-H2O]+	234.99998	144.8
[M+HCOO]-	297.00092	163.9
[M+CH3COO]-	311.01657	162.8
[M+Na-2H]-	272.97739	150.5
[M]+	252.00217	152.1
[M]-	252.00327	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe