CID 385698

Nsc677044

Structural Information

Molecular Formula
C17H14O3
SMILES
C1C(C(=O)C2=CC=CC=C21)CC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H14O3/c18-16-13(9-11-5-1-3-7-14(11)16)10-12-6-2-4-8-15(12)17(19)20/h1-8,13H,9-10H2,(H,19,20)
InChIKey
GTRFHPLFAYPTSD-UHFFFAOYSA-N
Compound name
2-[(3-oxo-1,2-dihydroinden-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 159.4
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.