CID 216805

Sydnone imine, 3-(2-phenylethyl)-n-(3,4,5-trimethoxybenzoyl)-

Structural Information

Molecular Formula
C20H22N3O5
SMILES
COC1=C(C(=C(C=C1)C(=O)NC2=C[N+](=NO2)CCC3=CC=CC=C3)OC)OC
InChI
InChI=1S/C20H21N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20(24)21-17-13-23(22-28-17)12-11-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3/p+1
InChIKey
WBCQOBGYDPDVEN-UHFFFAOYSA-O
Compound name
2,3,4-trimethoxy-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.15594 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.163216 193.1
[M+Na]+ 407.145158 199.8
[M-H]- 383.148664 201.8
[M+NH4]+ 402.189763 201.5
[M+K]+ 423.119098 192.2
[M+H-H2O]+ 367.153200 184.9
[M+HCOO]- 429.154141 214.5
[M+CH3COO]- 443.169791 213.6
[M+Na-2H]- 405.130606 197.6
[M]+ 384.15539142 198.9
[M]- 384.15648858 198.9
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.