CID 5868844

Nsc678367

Structural Information

Molecular Formula
C20H18O3
SMILES
CC1=CC(=C(C=C1)C(=O)O)/C=C/2\CC3=CC(=CC(=C3C2=O)C)C
InChI
InChI=1S/C20H18O3/c1-11-4-5-17(20(22)23)14(7-11)9-16-10-15-8-12(2)6-13(3)18(15)19(16)21/h4-9H,10H2,1-3H3,(H,22,23)/b16-9+
InChIKey
COEZTYQQCMDKPE-CXUHLZMHSA-N
Compound name
2-[(E)-(4,6-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-4-methylbenzoic acid
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 170.7
[M+Na]+ 329.11480 180.5
[M-H]- 305.11830 178.1
[M+NH4]+ 324.15940 188.6
[M+K]+ 345.08874 174.7
[M+H-H2O]+ 289.12284 164.7
[M+HCOO]- 351.12378 190.8
[M+CH3COO]- 365.13943 206.6
[M+Na-2H]- 327.10025 169.5
[M]+ 306.12503 172.1
[M]- 306.12613 172.1
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.