CID 312718

3-acetylphenyl isocyanate

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC(=O)C1=CC(=CC=C1)N=C=O
InChI
InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
InChIKey
JASTZOAHAWBRLM-UHFFFAOYSA-N
Compound name
1-(3-isocyanatophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

611
Patents

161.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.1
[M+Na]+ 184.03690 144.6
[M+NH4]+ 179.08150 140.1
[M+K]+ 200.01084 138.4
[M-H]- 160.04040 134.4
[M+Na-2H]- 182.02235 139.4
[M]+ 161.04713 134.3
[M]- 161.04823 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe