CID 161950

3-hydroxyacetaminophen

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC(=O)NC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
InChIKey
IPFBMHOMTSBTSU-UHFFFAOYSA-N
Compound name
N-(3,4-dihydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

107
Patents

167.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 132.4
[M+Na]+ 190.047458 140.4
[M-H]- 166.050964 134.1
[M+NH4]+ 185.092063 151.6
[M+K]+ 206.021398 138.4
[M+H-H2O]+ 150.055500 127.2
[M+HCOO]- 212.056441 155.2
[M+CH3COO]- 226.072091 175.9
[M+Na-2H]- 188.032906 137.8
[M]+ 167.05769142 131.1
[M]- 167.05878858 131.1
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