CID 200469

2110-43-2

Structural Information

Molecular Formula
C21H30NO
SMILES
C[N+]1(CCCC1)CC#CC(C2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C21H30NO/c1-22(16-8-9-17-22)18-10-15-21(23,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2,4-5,11-12,20,23H,3,6-9,13-14,16-18H2,1H3/q+1
InChIKey
ZRQPYWJGQDOQFM-UHFFFAOYSA-N
Compound name
1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23273 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.24001 186.4
[M+Na]+ 335.22195 191.4
[M-H]- 311.22545 189.1
[M+NH4]+ 330.26655 199.7
[M+K]+ 351.19589 176.7
[M+H-H2O]+ 295.22999 174.3
[M+HCOO]- 357.23093 193.9
[M+CH3COO]- 371.24658 199.8
[M+Na-2H]- 333.20740 187.4
[M]+ 312.23218 171.7
[M]- 312.23328 171.7
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.