CID 6447116

Brn 2988212

Structural Information

Molecular Formula
C18H14O3
SMILES
C\1C2=C(C=C(C=C2)CC(=O)O)C(=O)/C1=C\C3=CC=CC=C3
InChI
InChI=1S/C18H14O3/c19-17(20)10-13-6-7-14-11-15(18(21)16(14)9-13)8-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)/b15-8-
InChIKey
ZAUYFUBDHDNSBM-NVNXTCNLSA-N
Compound name
2-[(2Z)-2-benzylidene-3-oxo-1H-inden-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0943 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 163.3
[M+Na]+ 301.08352 171.2
[M-H]- 277.08702 169.8
[M+NH4]+ 296.12812 181.3
[M+K]+ 317.05746 165.6
[M+H-H2O]+ 261.09156 156.7
[M+HCOO]- 323.09250 184.1
[M+CH3COO]- 337.10815 196.8
[M+Na-2H]- 299.06897 165.0
[M]+ 278.09375 162.6
[M]- 278.09485 162.6
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.