CID 204729

Cyclohexanecarboxamide, 1-phenyl-n-(4-(1-pyrrolidinyl)-2-butynyl)-, monohydrochloride, hydrate

Structural Information

Molecular Formula
C21H28N2O
SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)NCC#CCN3CCCC3
InChI
InChI=1S/C21H28N2O/c24-20(22-15-7-8-16-23-17-9-10-18-23)21(13-5-2-6-14-21)19-11-3-1-4-12-19/h1,3-4,11-12H,2,5-6,9-10,13-18H2,(H,22,24)
InChIKey
ALBSZLNSHGKVKW-UHFFFAOYSA-N
Compound name
1-phenyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.22015 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.22743 183.8
[M+Na]+ 347.20937 188.2
[M-H]- 323.21287 187.0
[M+NH4]+ 342.25397 196.8
[M+K]+ 363.18331 178.9
[M+H-H2O]+ 307.21741 168.1
[M+HCOO]- 369.21835 194.7
[M+CH3COO]- 383.23400 190.0
[M+Na-2H]- 345.19482 182.1
[M]+ 324.21960 170.8
[M]- 324.22070 170.8
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.