CID 6445342

4-(2,4-dichlorocinnamoyl)-1-piperazineacetic acid ethyl ester hydrochloride

Structural Information

Molecular Formula
C17H20Cl2N2O3
SMILES
CCOC(=O)CN1CCN(CC1)C(=O)/C=C/C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H20Cl2N2O3/c1-2-24-17(23)12-20-7-9-21(10-8-20)16(22)6-4-13-3-5-14(18)11-15(13)19/h3-6,11H,2,7-10,12H2,1H3/b6-4+
InChIKey
YNDQECRUOREZIE-GQCTYLIASA-N
Compound name
ethyl 2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.08508 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09236 182.2
[M+Na]+ 393.07430 188.6
[M-H]- 369.07780 184.5
[M+NH4]+ 388.11890 193.0
[M+K]+ 409.04824 182.4
[M+H-H2O]+ 353.08234 174.0
[M+HCOO]- 415.08328 188.3
[M+CH3COO]- 429.09893 212.1
[M+Na-2H]- 391.05975 180.4
[M]+ 370.08453 184.3
[M]- 370.08563 184.3
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

No patent data available for this compound.