CID 312718

1-(3-isocyanatophenyl)ethan-1-one

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

651
Patents

161.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 129.6
[M+Na]+ 184.036898 138.2
[M-H]- 160.040404 135.2
[M+NH4]+ 179.081503 150.9
[M+K]+ 200.010838 136.9
[M+H-H2O]+ 144.044940 123.7
[M+HCOO]- 206.045881 156.9
[M+CH3COO]- 220.061531 181.4
[M+Na-2H]- 182.022346 136.8
[M]+ 161.04713142 131.2
[M]- 161.04822858 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

No literature data available for this compound.

Patent stripe

patents stripe