CID 3034741

Thiourea, n,n'-diheptyl-

Structural Information

Molecular Formula

C₁₅H₃₂N₂S

SMILES

CCCCCCCNC(=S)NCCCCCCC

InChI

InChI=1S/C15H32N2S/c1-3-5-7-9-11-13-16-15(18)17-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H2,16,17,18)

InChIKey

ZVFTWKBRNQSRLB-UHFFFAOYSA-N

Compound name

1,3-diheptylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 272.2286 Da
Monoisotopic Mass: 6.0
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]+	273.23588	170.9
[M+Na]+	295.21782	172.7
[M-H]-	271.22132	169.5
[M+NH4]+	290.26242	187.3
[M+K]+	311.19176	168.7
[M+H-H2O]+	255.22586	163.5
[M+HCOO]-	317.22680	187.3
[M+CH3COO]-	331.24245	206.4
[M+Na-2H]-	293.20327	169.4
[M]+	272.22805	174.4
[M]-	272.22915	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe