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 170.6
[M+Na]+ 335.04455 180.3
[M-H]- 311.04805 177.4
[M+NH4]+ 330.08915 188.5
[M+K]+ 351.01849 173.0
[M+H-H2O]+ 295.05259 165.0
[M+HCOO]- 357.05353 186.9
[M+CH3COO]- 371.06918 201.7
[M+Na-2H]- 333.03000 171.1
[M]+ 312.05478 172.8
[M]- 312.05588 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.