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
3
Annotation Hits

8
References

257
Patents

179.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.6
[M+Na]+ 202.047458 143.5
[M-H]- 178.050964 138.1
[M+NH4]+ 197.092063 154.5
[M+K]+ 218.021398 141.7
[M+H-H2O]+ 162.055500 130.1
[M+HCOO]- 224.056441 158.1
[M+CH3COO]- 238.072091 181.5
[M+Na-2H]- 200.032906 138.6
[M]+ 179.05769142 134.3
[M]- 179.05878858 134.3
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