CID 4072354

92412-69-6

Structural Information

Molecular Formula

C₂₁H₃₁NS

SMILES

CCCCCCCCC1CCC(CC1)C2=CC=C(C=C2)N=C=S

InChI

InChI=1S/C21H31NS/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-23/h13-16,18-19H,2-12H2,1H3

InChIKey

LPCYDIMBPIGDDK-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-(4-octylcyclohexyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 91
Patents: 329.2177 Da
Monoisotopic Mass: 9.9
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]+	330.22498	181.6
[M+Na]+	352.20692	184.5
[M-H]-	328.21042	187.6
[M+NH4]+	347.25152	196.5
[M+K]+	368.18086	178.2
[M+H-H2O]+	312.21496	172.9
[M+HCOO]-	374.21590	197.1
[M+CH3COO]-	388.23155	215.1
[M+Na-2H]-	350.19237	179.7
[M]+	329.21715	181.5
[M]-	329.21825	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe