CID 107279

4411-26-1

Structural Information

Molecular Formula

C₁₁H₁₅NS

SMILES

C1C2CC3CC1CC(C2)(C3)N=C=S

InChI

InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

InChIKey

YPKFLUARLJRPQM-UHFFFAOYSA-N

Compound name

1-isothiocyanatoadamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 271
Patents: 193.09251 Da
Monoisotopic Mass: 4.2
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]+	194.099786	139.1
[M+Na]+	216.081728	142.0
[M-H]-	192.085234	135.4
[M+NH4]+	211.126333	166.2
[M+K]+	232.055668	139.2
[M+H-H2O]+	176.089770	133.8
[M+HCOO]-	238.090711	144.9
[M+CH3COO]-	252.106361	148.8
[M+Na-2H]-	214.067176	150.6
[M]+	193.09196142	140.8
[M]-	193.09305858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe