CID 4148962

Phenyl isocyanatoformate

Structural Information

Molecular Formula
C8H5NO3
SMILES
C1=CC=C(C=C1)OC(=O)N=C=O
InChI
InChI=1S/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H
InChIKey
FSZKLYCUEQGCKW-UHFFFAOYSA-N
Compound name
phenyl N-(oxomethylidene)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

224
Patents

163.02695 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.034226 129.1
[M+Na]+ 186.016168 137.2
[M-H]- 162.019674 134.5
[M+NH4]+ 181.060773 150.0
[M+K]+ 201.990108 136.7
[M+H-H2O]+ 146.024210 122.9
[M+HCOO]- 208.025151 156.9
[M+CH3COO]- 222.040801 178.0
[M+Na-2H]- 184.001616 137.5
[M]+ 163.02640142 131.2
[M]- 163.02749858 131.2
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