CID 382644

Nsc670292

Structural Information

Molecular Formula
C20H20O4
SMILES
C1CC2=C(C1)C=C(C=C2)CC(CC3=CC=CC=C3C(=O)O)C(=O)O
InChI
InChI=1S/C20H20O4/c21-19(22)17(12-16-4-1-2-7-18(16)20(23)24)11-13-8-9-14-5-3-6-15(14)10-13/h1-2,4,7-10,17H,3,5-6,11-12H2,(H,21,22)(H,23,24)
InChIKey
DSPCLPBEUDYEHB-UHFFFAOYSA-N
Compound name
2-[2-carboxy-3-(2,3-dihydro-1H-inden-5-yl)propyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13617 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 176.9
[M+Na]+ 347.12539 181.2
[M-H]- 323.12889 181.3
[M+NH4]+ 342.16999 191.7
[M+K]+ 363.09933 176.8
[M+H-H2O]+ 307.13343 170.1
[M+HCOO]- 369.13437 193.4
[M+CH3COO]- 383.15002 204.5
[M+Na-2H]- 345.11084 175.6
[M]+ 324.13562 175.7
[M]- 324.13672 175.7
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.