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]+ 325.227426 183.8
[M+Na]+ 347.209368 188.2
[M-H]- 323.212874 187.0
[M+NH4]+ 342.253973 196.8
[M+K]+ 363.183308 178.9
[M+H-H2O]+ 307.217410 168.1
[M+HCOO]- 369.218351 194.7
[M+CH3COO]- 383.234001 190.0
[M+Na-2H]- 345.194816 182.1
[M]+ 324.21960142 170.8
[M]- 324.22069858 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.