CID 24834034

N-(4'-ethoxycarbonylphenylamine-n'-acetyl)tropinium chloride

Structural Information

Molecular Formula
C19H27N2O4
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C[N+]2(C3CCC2CC(C3)O)C
InChI
InChI=1S/C19H26N2O4/c1-3-25-19(24)13-4-6-14(7-5-13)20-18(23)12-21(2)15-8-9-16(21)11-17(22)10-15/h4-7,15-17,22H,3,8-12H2,1-2H3/p+1
InChIKey
ZYRGUAGOLNYKLQ-UHFFFAOYSA-O
Compound name
ethyl 4-[[2-(3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.19708 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.20436 182.4
[M+Na]+ 370.18630 186.0
[M-H]- 346.18980 185.0
[M+NH4]+ 365.23090 198.2
[M+K]+ 386.16024 176.9
[M+H-H2O]+ 330.19434 178.1
[M+HCOO]- 392.19528 196.4
[M+CH3COO]- 406.21093 204.9
[M+Na-2H]- 368.17175 185.2
[M]+ 347.19653 179.6
[M]- 347.19763 179.6
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.