CID 204727

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

Structural Information

Molecular Formula
C21H30N2O
SMILES
CCN(CC)CC#CCNC(=O)C1(CCCCC1)C2=CC=CC=C2
InChI
InChI=1S/C21H30N2O/c1-3-23(4-2)18-12-11-17-22-20(24)21(15-9-6-10-16-21)19-13-7-5-8-14-19/h5,7-8,13-14H,3-4,6,9-10,15-18H2,1-2H3,(H,22,24)
InChIKey
PKMAJFMYGNRIDP-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)but-2-ynyl]-1-phenylcyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.2358 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.24308 185.9
[M+Na]+ 349.22502 190.0
[M-H]- 325.22852 189.4
[M+NH4]+ 344.26962 199.3
[M+K]+ 365.19896 183.3
[M+H-H2O]+ 309.23306 171.6
[M+HCOO]- 371.23400 200.0
[M+CH3COO]- 385.24965 219.7
[M+Na-2H]- 347.21047 185.9
[M]+ 326.23525 177.1
[M]- 326.23635 177.1
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.