CID 3074356

Methyl 1-(4-chloro-3-methyl-3-pentenyl)-4-((1-oxopropyl)phenylamino)-3-piperidinecarboxylate

Structural Information

Molecular Formula
C22H31ClN2O3
SMILES
CCC(=O)N(C1CCN(CC1C(=O)OC)CC/C(=C(/C)\Cl)/C)C2=CC=CC=C2
InChI
InChI=1S/C22H31ClN2O3/c1-5-21(26)25(18-9-7-6-8-10-18)20-12-14-24(13-11-16(2)17(3)23)15-19(20)22(27)28-4/h6-10,19-20H,5,11-15H2,1-4H3/b17-16-
InChIKey
SSNYLCDPBASQER-MSUUIHNZSA-N
Compound name
methyl 1-[(Z)-4-chloro-3-methylpent-3-enyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.20233 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20961 198.7
[M+Na]+ 429.19155 200.5
[M-H]- 405.19505 203.4
[M+NH4]+ 424.23615 208.7
[M+K]+ 445.16549 196.9
[M+H-H2O]+ 389.19959 190.0
[M+HCOO]- 451.20053 209.1
[M+CH3COO]- 465.21618 229.0
[M+Na-2H]- 427.17700 193.2
[M]+ 406.20178 200.1
[M]- 406.20288 200.1
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.