CID 2739696

64822-00-0

Structural Information

Molecular Formula

C₁₁H₁₁N₃OS

SMILES

CC(=O)CC1=NSC(=N1)NC2=CC=CC=C2

InChI

InChI=1S/C11H11N3OS/c1-8(15)7-10-13-11(16-14-10)12-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)

InChIKey

XLJGKAGJWBNCSQ-UHFFFAOYSA-N

Compound name

1-(5-anilino-1,2,4-thiadiazol-3-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 1
Patents: 233.06229 Da
Monoisotopic Mass: 2.3
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]+	234.069566	149.6
[M+Na]+	256.051508	158.2
[M-H]-	232.055014	154.4
[M+NH4]+	251.096113	166.9
[M+K]+	272.025448	154.4
[M+H-H2O]+	216.059550	141.7
[M+HCOO]-	278.060491	168.7
[M+CH3COO]-	292.076141	190.0
[M+Na-2H]-	254.036956	152.3
[M]+	233.06174142	151.7
[M]-	233.06283858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe