CID 66589

1-naphthyl isocyanate

Structural Information

Molecular Formula
C11H7NO
SMILES
C1=CC=C2C(=C1)C=CC=C2N=C=O
InChI
InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H
InChIKey
BDQNKCYCTYYMAA-UHFFFAOYSA-N
Compound name
1-isocyanatonaphthalene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

29
References

8866
Patents

169.05276 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06004 130.8
[M+Na]+ 192.04198 140.0
[M-H]- 168.04548 137.1
[M+NH4]+ 187.08658 152.8
[M+K]+ 208.01592 137.0
[M+H-H2O]+ 152.05002 124.5
[M+HCOO]- 214.05096 157.9
[M+CH3COO]- 228.06661 183.0
[M+Na-2H]- 190.02743 141.5
[M]+ 169.05221 131.7
[M]- 169.05331 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe