CID 6438509

F 1439

Structural Information

Molecular Formula
C17H13ClO3
SMILES
C/C(=C\C(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl)/C(=O)O
InChI
InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-10H,1H3,(H,20,21)/b11-10+
InChIKey
PPNXEQJVVYPABW-ZHACJKMWSA-N
Compound name
(E)-4-[4-(2-chlorophenyl)phenyl]-2-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

300.05533 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.06261 165.0
[M+Na]+ 323.04455 172.5
[M-H]- 299.04805 170.5
[M+NH4]+ 318.08915 180.0
[M+K]+ 339.01849 166.8
[M+H-H2O]+ 283.05259 158.8
[M+HCOO]- 345.05353 180.7
[M+CH3COO]- 359.06918 200.1
[M+Na-2H]- 321.03000 165.8
[M]+ 300.05478 166.8
[M]- 300.05588 166.8
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