CID 6447117

Brn 2994126

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]+ 313.06261 169.3
[M+Na]+ 335.04455 183.7
[M+NH4]+ 330.08915 177.6
[M+K]+ 351.01849 177.3
[M-H]- 311.04805 172.7
[M+Na-2H]- 333.03000 175.3
[M]+ 312.05478 172.6
[M]- 312.05588 172.6
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.