CID 27908

2ts6d

Structural Information

Molecular Formula

C₁₃H₂₃NS₂

SMILES

C1CCC(CC1)N(C2CCCCC2)C(=S)S

InChI

InChI=1S/C13H23NS2/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,15,16)

InChIKey

PEEFBAYDEKJSPE-UHFFFAOYSA-N

Compound name

dicyclohexylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 716
Patents: 257.1272 Da
Monoisotopic Mass: 4.5
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]+	258.13448	157.6
[M+Na]+	280.11642	158.2
[M-H]-	256.11992	162.6
[M+NH4]+	275.16102	174.5
[M+K]+	296.09036	155.0
[M+H-H2O]+	240.12446	150.4
[M+HCOO]-	302.12540	163.4
[M+CH3COO]-	316.14105	197.2
[M+Na-2H]-	278.10187	154.6
[M]+	257.12665	150.4
[M]-	257.12775	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe