CID 6435654

Alpha-(p-nitrophenyl)cinnamic acid 3-tropanyl ester hydrochloride hydrate

Structural Information

Molecular Formula
C23H24N2O4
SMILES
CN1C2CCC1CC(C2)OC(=O)/C(=C/C3=CC=CC=C3)/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H24N2O4/c1-24-19-11-12-20(24)15-21(14-19)29-23(26)22(13-16-5-3-2-4-6-16)17-7-9-18(10-8-17)25(27)28/h2-10,13,19-21H,11-12,14-15H2,1H3/b22-13+
InChIKey
CMQXECIQMURSCY-LPYMAVHISA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-(4-nitrophenyl)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1736 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.18088 194.6
[M+Na]+ 415.16282 195.9
[M-H]- 391.16632 200.9
[M+NH4]+ 410.20742 205.6
[M+K]+ 431.13676 187.2
[M+H-H2O]+ 375.17086 189.5
[M+HCOO]- 437.17180 209.9
[M+CH3COO]- 451.18745 215.2
[M+Na-2H]- 413.14827 195.0
[M]+ 392.17305 189.9
[M]- 392.17415 189.9
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.