CID 212682

Diethyl(4-hydroxy-2-butynyl)methylammonium bromide benzilate

Structural Information

Molecular Formula
C23H28NO3
SMILES
CC[N+](C)(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C23H28NO3/c1-4-24(3,5-2)18-12-13-19-27-22(25)23(26,20-14-8-6-9-15-20)21-16-10-7-11-17-21/h6-11,14-17,26H,4-5,18-19H2,1-3H3/q+1
InChIKey
KODLQYUVRITZPS-UHFFFAOYSA-N
Compound name
diethyl-[4-(2-hydroxy-2,2-diphenylacetyl)oxybut-2-ynyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.2069 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21418 202.1
[M+Na]+ 389.19612 207.6
[M-H]- 365.19962 205.2
[M+NH4]+ 384.24072 211.9
[M+K]+ 405.17006 196.3
[M+H-H2O]+ 349.20416 190.2
[M+HCOO]- 411.20510 214.8
[M+CH3COO]- 425.22075 215.1
[M+Na-2H]- 387.18157 206.0
[M]+ 366.20635 196.7
[M]- 366.20745 196.7
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.