CID 99452

4-acetylphenyl isocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

627
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 129.6
[M+Na]+ 184.03690 138.2
[M-H]- 160.04040 135.2
[M+NH4]+ 179.08150 150.9
[M+K]+ 200.01084 136.9
[M+H-H2O]+ 144.04494 123.7
[M+HCOO]- 206.04588 156.9
[M+CH3COO]- 220.06153 181.4
[M+Na-2H]- 182.02235 136.8
[M]+ 161.04713 131.2
[M]- 161.04823 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