CID 78210

Benzoyl isocyanate

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC=C(C=C1)C(=O)N=C=O
InChI
InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChIKey
LURYMYITPCOQAU-UHFFFAOYSA-N
Compound name
benzoyl isocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2933
Patents

147.03203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 128.3
[M+Na]+ 170.02125 140.6
[M+NH4]+ 165.06585 136.5
[M+K]+ 185.99519 134.4
[M-H]- 146.02475 130.5
[M+Na-2H]- 168.00670 136.0
[M]+ 147.03148 130.5
[M]- 147.03258 130.5
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