CID 5912533

Nsc678378

Structural Information

Molecular Formula
C20H18O3
SMILES
CC1=CC(=C(C=C1)C(=O)OC)/C=C/2\CC3=C(C2=O)C=C(C=C3)C
InChI
InChI=1S/C20H18O3/c1-12-5-7-17(20(22)23-3)15(8-12)11-16-10-14-6-4-13(2)9-18(14)19(16)21/h4-9,11H,10H2,1-3H3/b16-11+
InChIKey
MJNRKSHLQOHWHA-LFIBNONCSA-N
Compound name
methyl 4-methyl-2-[(E)-(5-methyl-3-oxo-1H-inden-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13286 171.2
[M+Na]+ 329.11480 180.6
[M-H]- 305.11830 179.6
[M+NH4]+ 324.15940 189.6
[M+K]+ 345.08874 175.5
[M+H-H2O]+ 289.12284 164.6
[M+HCOO]- 351.12378 192.9
[M+CH3COO]- 365.13943 207.0
[M+Na-2H]- 327.10025 171.0
[M]+ 306.12503 173.9
[M]- 306.12613 173.9
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.