CID 386194

Nsc677816

Structural Information

Molecular Formula
C19H18O3
SMILES
CC1=C2CC(C(=O)C2=C(C=C1)C)CC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H18O3/c1-11-7-8-12(2)17-16(11)10-14(18(17)20)9-13-5-3-4-6-15(13)19(21)22/h3-8,14H,9-10H2,1-2H3,(H,21,22)
InChIKey
WXWMYJQXTKDZLM-UHFFFAOYSA-N
Compound name
2-[(4,7-dimethyl-3-oxo-1,2-dihydroinden-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.12558 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13286 167.8
[M+Na]+ 317.11480 176.7
[M-H]- 293.11830 174.9
[M+NH4]+ 312.15940 185.9
[M+K]+ 333.08874 171.7
[M+H-H2O]+ 277.12284 161.5
[M+HCOO]- 339.12378 188.1
[M+CH3COO]- 353.13943 203.7
[M+Na-2H]- 315.10025 167.7
[M]+ 294.12503 169.2
[M]- 294.12613 169.2
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.