CID 3415467

63980-64-3

Structural Information

Molecular Formula

C₉H₁₀N₄OS

SMILES

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

InChI

InChI=1S/C9H10N4OS/c10-8(13-9(11)15)12-7(14)6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)

InChIKey

BSRSEAYGGXWBAB-UHFFFAOYSA-N

Compound name

N-(N'-carbamothioylcarbamimidoyl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 222.05753 Da
Monoisotopic Mass: 1.0
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]+	223.06481	148.4
[M+Na]+	245.04675	153.0
[M-H]-	221.05025	152.1
[M+NH4]+	240.09135	165.5
[M+K]+	261.02069	150.0
[M+H-H2O]+	205.05479	140.6
[M+HCOO]-	267.05573	169.1
[M+CH3COO]-	281.07138	195.9
[M+Na-2H]-	243.03220	149.9
[M]+	222.05698	144.2
[M]-	222.05808	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe