CID 66654

Xanthoxylin

Structural Information

Molecular Formula
C10H12O4
SMILES
CC(=O)C1=C(C=C(C=C1OC)OC)O
InChI
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
InChIKey
FBUBVLUPUDBFME-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

45
References

1058
Patents

196.07356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 138.2
[M+Na]+ 219.062778 147.4
[M-H]- 195.066284 141.4
[M+NH4]+ 214.107383 157.5
[M+K]+ 235.036718 146.5
[M+H-H2O]+ 179.070820 132.9
[M+HCOO]- 241.071761 161.0
[M+CH3COO]- 255.087411 183.4
[M+Na-2H]- 217.048226 142.2
[M]+ 196.07301142 142.3
[M]- 196.07410858 142.3
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