CID 3083746

Acoramone

Structural Information

Molecular Formula
C12H16O4
SMILES
CC(=O)CC1=CC(=C(C=C1OC)OC)OC
InChI
InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3
InChIKey
AQZHZTTUVYQMIN-UHFFFAOYSA-N
Compound name
1-(2,4,5-trimethoxyphenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

224.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 146.8
[M+Na]+ 247.09408 155.6
[M-H]- 223.09758 151.1
[M+NH4]+ 242.13868 165.7
[M+K]+ 263.06802 155.1
[M+H-H2O]+ 207.10212 140.8
[M+HCOO]- 269.10306 170.5
[M+CH3COO]- 283.11871 192.0
[M+Na-2H]- 245.07953 150.3
[M]+ 224.10431 153.5
[M]- 224.10541 153.5
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