CID 216805

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

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]+ 385.16322 193.1
[M+Na]+ 407.14516 199.8
[M-H]- 383.14866 201.8
[M+NH4]+ 402.18976 201.5
[M+K]+ 423.11910 192.2
[M+H-H2O]+ 367.15320 184.9
[M+HCOO]- 429.15414 214.5
[M+CH3COO]- 443.16979 213.6
[M+Na-2H]- 405.13061 197.6
[M]+ 384.15539 198.9
[M]- 384.15649 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.