CID 6447117

5-indanacetic acid, 2-(p-chlorobenzylidene)-3-oxo-

Structural Information

Molecular Formula
C18H13ClO3
SMILES
C\1C2=C(C=C(C=C2)CC(=O)O)C(=O)/C1=C\C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H13ClO3/c19-15-5-2-11(3-6-15)7-14-10-13-4-1-12(9-17(20)21)8-16(13)18(14)22/h1-8H,9-10H2,(H,20,21)/b14-7-
InChIKey
XBBPMSHBELAKOP-AUWJEWJLSA-N
Compound name
2-[(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.05533 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.062606 170.6
[M+Na]+ 335.044548 180.3
[M-H]- 311.048054 177.4
[M+NH4]+ 330.089153 188.5
[M+K]+ 351.018488 173.0
[M+H-H2O]+ 295.052590 165.0
[M+HCOO]- 357.053531 186.9
[M+CH3COO]- 371.069181 201.7
[M+Na-2H]- 333.029996 171.1
[M]+ 312.05478142 172.8
[M]- 312.05587858 172.8
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.