CID 4841

Pipethanate ethylbromide

Structural Information

Molecular Formula
C23H30NO3
SMILES
CC[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
InChI
InChI=1S/C23H30NO3/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3/q+1
InChIKey
OHEDKBMQRCAABJ-UHFFFAOYSA-N
Compound name
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

14
Patents

368.22256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22984 194.1
[M+Na]+ 391.21178 195.2
[M-H]- 367.21528 199.2
[M+NH4]+ 386.25638 204.7
[M+K]+ 407.18572 185.0
[M+H-H2O]+ 351.21982 186.7
[M+HCOO]- 413.22076 207.1
[M+CH3COO]- 427.23641 204.4
[M+Na-2H]- 389.19723 199.3
[M]+ 368.22201 188.8
[M]- 368.22311 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.