CID 212664

4-(diisopropylamino)-2-butynyl 1-phenylcyclopentanecarboxylate hydrochloride

Structural Information

Molecular Formula
C22H31NO2
SMILES
CC(C)N(CC#CCOC(=O)C1(CCCC1)C2=CC=CC=C2)C(C)C
InChI
InChI=1S/C22H31NO2/c1-18(2)23(19(3)4)16-10-11-17-25-21(24)22(14-8-9-15-22)20-12-6-5-7-13-20/h5-7,12-13,18-19H,8-9,14-17H2,1-4H3
InChIKey
DVLDNGQUFPNTCB-UHFFFAOYSA-N
Compound name
4-[di(propan-2-yl)amino]but-2-ynyl 1-phenylcyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.23547 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.24275 192.0
[M+Na]+ 364.22469 196.9
[M-H]- 340.22819 196.1
[M+NH4]+ 359.26929 206.8
[M+K]+ 380.19863 191.0
[M+H-H2O]+ 324.23273 178.3
[M+HCOO]- 386.23367 205.3
[M+CH3COO]- 400.24932 220.8
[M+Na-2H]- 362.21014 187.8
[M]+ 341.23492 186.4
[M]- 341.23602 186.4
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.