CID 2872037

Gamma-phenylthioureidobutyric acid

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂S

SMILES

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

InChI

InChI=1S/C11H14N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16)

InChIKey

HIYGZSRCXXKCOZ-UHFFFAOYSA-N

Compound name

4-(phenylcarbamothioylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.0776 Da
Monoisotopic Mass: 0.9
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]+	239.08488	152.9
[M+Na]+	261.06682	157.3
[M-H]-	237.07032	154.6
[M+NH4]+	256.11142	169.3
[M+K]+	277.04076	153.4
[M+H-H2O]+	221.07486	145.9
[M+HCOO]-	283.07580	170.6
[M+CH3COO]-	297.09145	191.2
[M+Na-2H]-	259.05227	155.0
[M]+	238.07705	152.2
[M]-	238.07815	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe