CID 2059995

4411-25-0

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

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

InChI

InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

InChIKey

VBHCPGFCIQDXGZ-UHFFFAOYSA-N

Compound name

1-isocyanatoadamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1392
Patents: 177.11537 Da
Monoisotopic Mass: 3.6
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]+	178.12265	136.7
[M+Na]+	200.10459	139.7
[M-H]-	176.10809	133.6
[M+NH4]+	195.14919	163.9
[M+K]+	216.07853	137.0
[M+H-H2O]+	160.11263	130.5
[M+HCOO]-	222.11357	147.6
[M+CH3COO]-	236.12922	146.9
[M+Na-2H]-	198.09004	149.6
[M]+	177.11482	136.8
[M]-	177.11592	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe