CID 4050539

4-((1,3-dioxoindan-2-ylidene)methyl)benzoic acid

Structural Information

Molecular Formula
C17H10O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(C=C3)C(=O)O)C2=O
InChI
InChI=1S/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21)
InChIKey
OZERJBZWEUIVKH-UHFFFAOYSA-N
Compound name
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.05792 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06520 159.8
[M+Na]+ 301.04714 169.2
[M-H]- 277.05064 167.0
[M+NH4]+ 296.09174 178.0
[M+K]+ 317.02108 164.0
[M+H-H2O]+ 261.05518 153.6
[M+HCOO]- 323.05612 181.4
[M+CH3COO]- 337.07177 196.5
[M+Na-2H]- 299.03259 161.6
[M]+ 278.05737 160.1
[M]- 278.05847 160.1
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