CID 6448987

3-piperidinecarboxylic acid, 1-(4-chloro-3-pentenyl)-4-((1-oxopropyl)phenylamino)-, methyl ester

Structural Information

Molecular Formula
C21H29ClN2O3
SMILES
CCC(=O)N(C1CCN(CC1C(=O)OC)CC/C=C(/C)\Cl)C2=CC=CC=C2
InChI
InChI=1S/C21H29ClN2O3/c1-4-20(25)24(17-10-6-5-7-11-17)19-12-14-23(13-8-9-16(2)22)15-18(19)21(26)27-3/h5-7,9-11,18-19H,4,8,12-15H2,1-3H3/b16-9-
InChIKey
RKFRIVQTUBFGFM-SXGWCWSVSA-N
Compound name
methyl 1-[(Z)-4-chloropent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.18668 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19396 195.2
[M+Na]+ 415.17590 197.7
[M-H]- 391.17940 200.0
[M+NH4]+ 410.22050 205.9
[M+K]+ 431.14984 193.8
[M+H-H2O]+ 375.18394 186.4
[M+HCOO]- 437.18488 206.9
[M+CH3COO]- 451.20053 225.1
[M+Na-2H]- 413.16135 191.2
[M]+ 392.18613 196.8
[M]- 392.18723 196.8
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.