CID 55350

(z)-2-((dimethylamino)methyl)-1-phenylcyclopropanecarboxylic acid propyl ester fumarate

Structural Information

Molecular Formula
C16H23NO2
SMILES
CCCOC(=O)[C@@]1(C[C@@H]1CN(C)C)C2=CC=CC=C2
InChI
InChI=1S/C16H23NO2/c1-4-10-19-15(18)16(11-14(16)12-17(2)3)13-8-6-5-7-9-13/h5-9,14H,4,10-12H2,1-3H3/t14-,16+/m1/s1
InChIKey
IKAJUOJCFVXTST-ZBFHGGJFSA-N
Compound name
propyl (1R,2S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.17288 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 161.3
[M+Na]+ 284.16210 168.6
[M-H]- 260.16560 169.8
[M+NH4]+ 279.20670 175.6
[M+K]+ 300.13604 167.1
[M+H-H2O]+ 244.17014 154.6
[M+HCOO]- 306.17108 184.9
[M+CH3COO]- 320.18673 205.5
[M+Na-2H]- 282.14755 165.1
[M]+ 261.17233 167.5
[M]- 261.17343 167.5
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.