CID 140885

1-isocyanoadamantane

Structural Information

Molecular Formula

C₁₁H₁₅N

SMILES

[C-]#[N+]C12CC3CC(C1)CC(C3)C2

InChI

InChI=1S/C11H15N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2

InChIKey

RPRJRJNIFAYHRF-UHFFFAOYSA-N

Compound name

1-isocyanoadamantane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 236
Patents: 161.12045 Da
Monoisotopic Mass: 2.6
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]+	162.127726	140.9
[M+Na]+	184.109668	147.9
[M-H]-	160.113174	137.3
[M+NH4]+	179.154273	165.3
[M+K]+	200.083608	133.4
[M+H-H2O]+	144.117710	134.8
[M+HCOO]-	206.118651	146.9
[M+CH3COO]-	220.134301	189.8
[M+Na-2H]-	182.095116	152.5
[M]+	161.11990142	132.9
[M]-	161.12099858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe