CID 152671

2-acetylbenzaldehyde

Structural Information

Molecular Formula
C9H8O2
SMILES
CC(=O)C1=CC=CC=C1C=O
InChI
InChI=1S/C9H8O2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-6H,1H3
InChIKey
VDEAMZDXUCYOQJ-UHFFFAOYSA-N
Compound name
2-acetylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

795
Patents

148.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05971 126.7
[M+Na]+ 171.04165 135.4
[M-H]- 147.04515 130.9
[M+NH4]+ 166.08625 148.2
[M+K]+ 187.01559 133.9
[M+H-H2O]+ 131.04969 121.5
[M+HCOO]- 193.05063 151.3
[M+CH3COO]- 207.06628 175.5
[M+Na-2H]- 169.02710 133.2
[M]+ 148.05188 127.9
[M]- 148.05298 127.9
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