CID 7672

Phenyl isocyanate

Structural Information

Molecular Formula
C7H5NO
SMILES
C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey
DGTNSSLYPYDJGL-UHFFFAOYSA-N
Compound name
isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

169
References

54439
Patents

119.03712 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.04440 121.0
[M+Na]+ 142.02634 134.3
[M+NH4]+ 137.07094 130.3
[M+K]+ 158.00028 127.1
[M-H]- 118.02984 124.3
[M+Na-2H]- 140.01179 130.0
[M]+ 119.03657 123.7
[M]- 119.03767 123.7
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