CID 586459

4899-74-5

Structural Information

Molecular Formula
C10H12O4
SMILES
COC1=C(C=CC(=C1)CC(=O)CO)O
InChI
InChI=1S/C10H12O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,11,13H,4,6H2,1H3
InChIKey
CSQGINGXEBQJPA-UHFFFAOYSA-N
Compound name
1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

196.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 139.9
[M+Na]+ 219.062778 147.7
[M-H]- 195.066284 141.3
[M+NH4]+ 214.107383 158.2
[M+K]+ 235.036718 145.9
[M+H-H2O]+ 179.070820 134.5
[M+HCOO]- 241.071761 161.2
[M+CH3COO]- 255.087411 179.7
[M+Na-2H]- 217.048226 144.0
[M]+ 196.07301142 141.7
[M]- 196.07410858 141.7
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