CID 10359

499-61-6

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1=CC(=C(C=C1C(=O)CN)O)O
InChI
InChI=1S/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2
InChIKey
CNFQARFTXUBHJY-UHFFFAOYSA-N
Compound name
2-amino-1-(3,4-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

125
Patents

167.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.8
[M+Na]+ 190.04746 140.7
[M-H]- 166.05096 133.9
[M+NH4]+ 185.09206 151.6
[M+K]+ 206.02140 138.3
[M+H-H2O]+ 150.05550 127.5
[M+HCOO]- 212.05644 154.9
[M+CH3COO]- 226.07209 176.0
[M+Na-2H]- 188.03291 137.1
[M]+ 167.05769 130.6
[M]- 167.05879 130.6
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