CID 51431

Brn 2985173

Structural Information

Molecular Formula
C17H14O3
SMILES
C1C(C2=CC=CC=C2C1=O)C3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C17H14O3/c18-16-10-15(13-3-1-2-4-14(13)16)12-7-5-11(6-8-12)9-17(19)20/h1-8,15H,9-10H2,(H,19,20)
InChIKey
IOVNKHPVTWGFSA-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1,2-dihydroinden-1-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

266.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10158 159.4
[M+Na]+ 289.08352 167.4
[M-H]- 265.08702 166.1
[M+NH4]+ 284.12812 178.0
[M+K]+ 305.05746 162.7
[M+H-H2O]+ 249.09156 153.0
[M+HCOO]- 311.09250 180.5
[M+CH3COO]- 325.10815 195.2
[M+Na-2H]- 287.06897 161.7
[M]+ 266.09375 159.3
[M]- 266.09485 159.3
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