CID 107125

3569-18-4

Structural Information

Molecular Formula
C20H20O4
SMILES
CC1(CC(C2=C1C=CC(=C2)C(=O)O)(C)C3=CC=C(C=C3)C(=O)O)C
InChI
InChI=1S/C20H20O4/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKey
CDZMWAHBQLPCHD-UHFFFAOYSA-N
Compound name
3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

910
Patents

324.13617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 175.0
[M+Na]+ 347.12539 183.8
[M-H]- 323.12889 180.9
[M+NH4]+ 342.16999 194.8
[M+K]+ 363.09933 179.3
[M+H-H2O]+ 307.13343 169.9
[M+HCOO]- 369.13437 192.6
[M+CH3COO]- 383.15002 205.4
[M+Na-2H]- 345.11084 176.2
[M]+ 324.13562 176.2
[M]- 324.13672 176.2
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