CID 29631

Ammonium, (2-((1-benzyl-4-carboxy-3-methylpyrazol-5-yl)oxy)ethyl)trimethyl-, iodide, ethyl ester

Structural Information

Molecular Formula
C19H28N3O3
SMILES
CCOC(=O)C1=C(N(N=C1C)CC2=CC=CC=C2)OCC[N+](C)(C)C
InChI
InChI=1S/C19H28N3O3/c1-6-24-19(23)17-15(2)20-21(14-16-10-8-7-9-11-16)18(17)25-13-12-22(3,4)5/h7-11H,6,12-14H2,1-5H3/q+1
InChIKey
ZSAZEMMLYUOMIZ-UHFFFAOYSA-N
Compound name
2-(2-benzyl-4-ethoxycarbonyl-5-methylpyrazol-3-yl)oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21307 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22035 184.6
[M+Na]+ 369.20229 191.1
[M-H]- 345.20579 190.4
[M+NH4]+ 364.24689 197.6
[M+K]+ 385.17623 183.1
[M+H-H2O]+ 329.21033 178.2
[M+HCOO]- 391.21127 205.7
[M+CH3COO]- 405.22692 211.8
[M+Na-2H]- 367.18774 189.0
[M]+ 346.21252 190.0
[M]- 346.21362 190.0
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.