CID 23279231

3-acetylbenzamide

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC(=O)C1=CC(=CC=C1)C(=O)N
InChI
InChI=1S/C9H9NO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3,(H2,10,12)
InChIKey
VTBUZDRQHQPEQY-UHFFFAOYSA-N
Compound name
3-acetylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

192
Patents

163.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 132.5
[M+Na]+ 186.05254 140.1
[M-H]- 162.05604 136.1
[M+NH4]+ 181.09714 152.6
[M+K]+ 202.02648 138.6
[M+H-H2O]+ 146.06058 126.8
[M+HCOO]- 208.06152 156.4
[M+CH3COO]- 222.07717 180.6
[M+Na-2H]- 184.03799 136.8
[M]+ 163.06277 131.3
[M]- 163.06387 131.3
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