CID 3362

Flopropione

Structural Information

Molecular Formula
C9H10O4
SMILES
CCC(=O)C1=C(C=C(C=C1O)O)O
InChI
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
InChIKey
PTHLEKANMPKYDB-UHFFFAOYSA-N
Compound name
1-(2,4,6-trihydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

1143
Patents

182.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 135.4
[M+Na]+ 205.04712 144.1
[M-H]- 181.05062 135.9
[M+NH4]+ 200.09172 153.8
[M+K]+ 221.02106 141.7
[M+H-H2O]+ 165.05516 130.7
[M+HCOO]- 227.05610 155.5
[M+CH3COO]- 241.07175 175.5
[M+Na-2H]- 203.03257 138.8
[M]+ 182.05735 135.3
[M]- 182.05845 135.3
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