CID 170633

(r)-(-)-1-(1-naphthyl)ethyl isocyanate

Structural Information

Molecular Formula

C₁₃H₁₁NO

SMILES

C[C@H](C1=CC=CC2=CC=CC=C21)N=C=O

InChI

InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1

InChIKey

GONOHGQPZFXJOJ-SNVBAGLBSA-N

Compound name

1-[(1R)-1-isocyanatoethyl]naphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 1062
Patents: 197.08406 Da
Monoisotopic Mass: 4.5
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]+	198.09134	140.8
[M+Na]+	220.07328	148.8
[M-H]-	196.07678	146.8
[M+NH4]+	215.11788	161.6
[M+K]+	236.04722	145.8
[M+H-H2O]+	180.08132	134.1
[M+HCOO]-	242.08226	166.1
[M+CH3COO]-	256.09791	189.9
[M+Na-2H]-	218.05873	149.1
[M]+	197.08351	141.7
[M]-	197.08461	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe