CID 5904088

Nsc636430

Structural Information

Molecular Formula
C18H15ClO3
SMILES
CCOC(=O)/C(=C\C1=CC(=CC=C1)Cl)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H15ClO3/c1-2-22-18(21)16(12-13-7-6-10-15(19)11-13)17(20)14-8-4-3-5-9-14/h3-12H,2H2,1H3/b16-12-
InChIKey
AJRKCBIVROOFEF-VBKFSLOCSA-N
Compound name
ethyl (Z)-2-benzoyl-3-(3-chlorophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07098 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07826 170.6
[M+Na]+ 337.06020 177.3
[M-H]- 313.06370 176.8
[M+NH4]+ 332.10480 185.5
[M+K]+ 353.03414 172.0
[M+H-H2O]+ 297.06824 163.5
[M+HCOO]- 359.06918 187.4
[M+CH3COO]- 373.08483 203.7
[M+Na-2H]- 335.04565 171.8
[M]+ 314.07043 174.0
[M]- 314.07153 174.0
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.