CID 162149

4-benzoyl-1-indancarboxylic acid

Structural Information

Molecular Formula
C17H14O3
SMILES
C1CC2=C(C1C(=O)O)C=CC=C2C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14O3/c18-16(11-5-2-1-3-6-11)14-8-4-7-12-13(14)9-10-15(12)17(19)20/h1-8,15H,9-10H2,(H,19,20)
InChIKey
FXUBHWHRMVGJOG-UHFFFAOYSA-N
Compound name
4-benzoyl-2,3-dihydro-1H-indene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

571
Patents

266.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 159.9
[M+Na]+ 289.08352 166.6
[M-H]- 265.08702 166.3
[M+NH4]+ 284.12812 178.1
[M+K]+ 305.05746 162.4
[M+H-H2O]+ 249.09156 153.4
[M+HCOO]- 311.09250 179.9
[M+CH3COO]- 325.10815 194.9
[M+Na-2H]- 287.06897 161.7
[M]+ 266.09375 158.7
[M]- 266.09485 158.7
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