CID 13433274

862483-52-1

Structural Information

Molecular Formula

C₈H₁₆N₂S

SMILES

C1CCCC(CC1)NC(=S)N

InChI

InChI=1S/C8H16N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h7H,1-6H2,(H3,9,10,11)

InChIKey

WBNUBZZHHXFAGK-UHFFFAOYSA-N

Compound name

cycloheptylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 172.10342 Da
Monoisotopic Mass: 1.9
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]+	173.11070	136.7
[M+Na]+	195.09264	137.4
[M-H]-	171.09614	139.6
[M+NH4]+	190.13724	154.5
[M+K]+	211.06658	140.0
[M+H-H2O]+	155.10068	130.4
[M+HCOO]-	217.10162	151.4
[M+CH3COO]-	231.11727	183.4
[M+Na-2H]-	193.07809	137.1
[M]+	172.10287	127.0
[M]-	172.10397	127.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe