CID 14325941

Adamantane-1-carbonyl isothiocyanate

Structural Information

Molecular Formula

C₁₂H₁₅NOS

SMILES

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

InChI

InChI=1S/C12H15NOS/c14-11(13-7-15)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-6H2

InChIKey

DWGFZKBIFZTFSE-UHFFFAOYSA-N

Compound name

adamantane-1-carbonyl isothiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 221.08743 Da
Monoisotopic Mass: 4.1
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]+	222.09471	146.6
[M+Na]+	244.07665	148.9
[M-H]-	220.08015	142.6
[M+NH4]+	239.12125	172.4
[M+K]+	260.05059	146.3
[M+H-H2O]+	204.08469	141.5
[M+HCOO]-	266.08563	151.3
[M+CH3COO]-	280.10128	155.6
[M+Na-2H]-	242.06210	157.0
[M]+	221.08688	148.8
[M]-	221.08798	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe