CID 5467239

Nsc648895

Structural Information

Molecular Formula
C21H21ClO4
SMILES
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H21ClO4/c1-4-25-20(24)21(2,3)26-18-12-5-15(6-13-18)7-14-19(23)16-8-10-17(22)11-9-16/h5-14H,4H2,1-3H3/b14-7+
InChIKey
SQBRVDDXUNNYPO-VGOFMYFVSA-N
Compound name
ethyl 2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.11282 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12010 186.4
[M+Na]+ 395.10204 193.2
[M-H]- 371.10554 192.8
[M+NH4]+ 390.14664 199.3
[M+K]+ 411.07598 188.2
[M+H-H2O]+ 355.11008 179.2
[M+HCOO]- 417.11102 201.8
[M+CH3COO]- 431.12667 215.3
[M+Na-2H]- 393.08749 187.6
[M]+ 372.11227 192.9
[M]- 372.11337 192.9
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.