CID 2760373

2591-01-7

Structural Information

Molecular Formula

C₈H₁₀N₄S₂

SMILES

C1=CC(=CC(=C1)NC(=S)N)NC(=S)N

InChI

InChI=1S/C8H10N4S2/c9-7(13)11-5-2-1-3-6(4-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)

InChIKey

PZMVHTFOYWAHTK-UHFFFAOYSA-N

Compound name

[3-(carbamothioylamino)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 11
Patents: 226.03468 Da
Monoisotopic Mass: -0.1
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]+	227.04196	144.2
[M+Na]+	249.02390	149.5
[M-H]-	225.02740	146.0
[M+NH4]+	244.06850	160.7
[M+K]+	264.99784	143.3
[M+H-H2O]+	209.03194	136.9
[M+HCOO]-	271.03288	158.0
[M+CH3COO]-	285.04853	195.5
[M+Na-2H]-	247.00935	144.9
[M]+	226.03413	139.0
[M]-	226.03523	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe