CID 198212

5-acetylsalicylamide

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=O)C1=CC(=C(C=C1)O)C(=O)N
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
InChIKey
LWAQTCWTCCNHJR-UHFFFAOYSA-N
Compound name
5-acetyl-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

243
Patents

179.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.7
[M+Na]+ 202.04746 147.3
[M+NH4]+ 197.09206 143.4
[M+K]+ 218.02140 143.6
[M-H]- 178.05096 137.3
[M+Na-2H]- 200.03291 141.3
[M]+ 179.05769 138.0
[M]- 179.05879 138.0
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