CID 36296

Nc 9634

Structural Information

Molecular Formula

C₁₀H₈N₂O₂S₂

SMILES

C1=CC=C(C=C1)C2=NSC(=N2)SCC(=O)O

InChI

InChI=1S/C10H8N2O2S2/c13-8(14)6-15-10-11-9(12-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

InChIKey

QUEAUAPFDVCMFQ-UHFFFAOYSA-N

Compound name

2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 252.00272 Da
Monoisotopic Mass: 2.1
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]+	253.01000	150.8
[M+Na]+	274.99194	160.5
[M-H]-	250.99544	154.2
[M+NH4]+	270.03654	167.2
[M+K]+	290.96588	155.4
[M+H-H2O]+	234.99998	144.3
[M+HCOO]-	297.00092	162.5
[M+CH3COO]-	311.01657	162.6
[M+Na-2H]-	272.97739	150.9
[M]+	252.00217	153.7
[M]-	252.00327	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe