CID 2759262

1-heptyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula

C₁₄H₂₂N₂S

SMILES

CCCCCCCNC(=S)NC1=CC=CC=C1

InChI

InChI=1S/C14H22N2S/c1-2-3-4-5-9-12-15-14(17)16-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H2,15,16,17)

InChIKey

KDENPZDEEVSRQR-UHFFFAOYSA-N

Compound name

1-heptyl-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.15038 Da
Monoisotopic Mass: 3.9
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]+	251.15766	159.4
[M+Na]+	273.13960	163.3
[M-H]-	249.14310	161.9
[M+NH4]+	268.18420	176.5
[M+K]+	289.11354	158.7
[M+H-H2O]+	233.14764	151.9
[M+HCOO]-	295.14858	178.0
[M+CH3COO]-	309.16423	198.6
[M+Na-2H]-	271.12505	161.4
[M]+	250.14983	160.2
[M]-	250.15093	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe