CID 2762430

1-(3,4-dihydroxyphenyl)propan-2-one

Structural Information

Molecular Formula
C9H10O3
SMILES
CC(=O)CC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3
InChIKey
JQXBETDGCMQLMK-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

166
Patents

166.06299 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 132.3
[M+Na]+ 189.052208 140.7
[M-H]- 165.055714 134.0
[M+NH4]+ 184.096813 151.9
[M+K]+ 205.026148 138.5
[M+H-H2O]+ 149.060250 127.5
[M+HCOO]- 211.061191 153.8
[M+CH3COO]- 225.076841 174.5
[M+Na-2H]- 187.037656 137.0
[M]+ 166.06244142 132.3
[M]- 166.06353858 132.3
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