CID 3032830

27079-29-4

Structural Information

Molecular Formula

C₉H₁₁N₃O₂S

SMILES

COC(=O)NC(=S)NC1=CC=CC=C1N

InChI

InChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15)

InChIKey

YTGVAKDRFRGYAM-UHFFFAOYSA-N

Compound name

methyl N-[(2-aminophenyl)carbamothioyl]carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 225.0572 Da
Monoisotopic Mass: 1.6
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]+	226.06448	148.2
[M+Na]+	248.04642	154.0
[M-H]-	224.04992	151.4
[M+NH4]+	243.09102	165.6
[M+K]+	264.02036	151.1
[M+H-H2O]+	208.05446	141.1
[M+HCOO]-	270.05540	168.3
[M+CH3COO]-	284.07105	192.1
[M+Na-2H]-	246.03187	150.4
[M]+	225.05665	147.0
[M]-	225.05775	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe