CID 449777

1-(4-isocyanophenyl)ethanone

Structural Information

Molecular Formula
C9H7NO
SMILES
CC(=O)C1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C9H7NO/c1-7(11)8-3-5-9(10-2)6-4-8/h3-6H,1H3
InChIKey
HFXQIIKTWJEFDJ-UHFFFAOYSA-N
Compound name
1-(4-isocyanophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

115
Patents

145.05276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 135.7
[M+Na]+ 168.04198 145.7
[M-H]- 144.04548 138.0
[M+NH4]+ 163.08658 154.1
[M+K]+ 184.01592 137.9
[M+H-H2O]+ 128.05002 128.5
[M+HCOO]- 190.05096 155.1
[M+CH3COO]- 204.06661 179.6
[M+Na-2H]- 166.02743 141.9
[M]+ 145.05221 127.6
[M]- 145.05331 127.6
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