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

13
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

literature stripe

Patent stripe

patents stripe