CID 21680425

Methyllucidone

Structural Information

Molecular Formula
C16H14O4
SMILES
COC1=CC(=O)/C(=C(\C=C\C2=CC=CC=C2)/OC)/C1=O
InChI
InChI=1S/C16H14O4/c1-19-13(9-8-11-6-4-3-5-7-11)15-12(17)10-14(20-2)16(15)18/h3-10H,1-2H3/b9-8+,15-13-
InChIKey
FITVJPYUOAZKPN-PBMBQWDMSA-N
Compound name
(2Z)-4-methoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

270.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 159.6
[M+Na]+ 293.07842 167.7
[M-H]- 269.08192 166.7
[M+NH4]+ 288.12302 177.8
[M+K]+ 309.05236 164.1
[M+H-H2O]+ 253.08646 153.0
[M+HCOO]- 315.08740 183.3
[M+CH3COO]- 329.10305 196.2
[M+Na-2H]- 291.06387 160.1
[M]+ 270.08865 162.1
[M]- 270.08975 162.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.