CID 3045056

F 1440

Structural Information

Molecular Formula
C18H15ClO3
SMILES
COC(=O)C(=C)CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2Cl
InChI
InChI=1S/C18H15ClO3/c1-12(18(21)22-2)11-17(20)14-9-7-13(8-10-14)15-5-3-4-6-16(15)19/h3-10H,1,11H2,2H3
InChIKey
QPKDUWDTOHMKOO-UHFFFAOYSA-N
Compound name
methyl 4-[4-(2-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

314.07098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07826 169.4
[M+Na]+ 337.06020 176.9
[M-H]- 313.06370 176.0
[M+NH4]+ 332.10480 184.5
[M+K]+ 353.03414 171.7
[M+H-H2O]+ 297.06824 162.6
[M+HCOO]- 359.06918 186.2
[M+CH3COO]- 373.08483 205.5
[M+Na-2H]- 335.04565 170.0
[M]+ 314.07043 173.3
[M]- 314.07153 173.3
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

patents stripe