CID 6477506

Nsc678381

Structural Information

Molecular Formula
C18H14O3
SMILES
CC1=C2C(=CC=C1)C/C(=C\C3=CC=CC=C3C(=O)O)/C2=O
InChI
InChI=1S/C18H14O3/c1-11-5-4-7-13-10-14(17(19)16(11)13)9-12-6-2-3-8-15(12)18(20)21/h2-9H,10H2,1H3,(H,20,21)/b14-9+
InChIKey
VPMFATBOCHEXEA-NTEUORMPSA-N
Compound name
2-[(E)-(4-methyl-3-oxo-1H-inden-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 162.7
[M+Na]+ 301.08352 171.6
[M-H]- 277.08702 169.7
[M+NH4]+ 296.12812 181.1
[M+K]+ 317.05746 166.0
[M+H-H2O]+ 261.09156 156.5
[M+HCOO]- 323.09250 183.6
[M+CH3COO]- 337.10815 198.0
[M+Na-2H]- 299.06897 163.8
[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.