CID 3050441

Brn 5654584

Structural Information

Molecular Formula
C20H23N4O3
SMILES
CCOC1=CC=C(C=C1)NC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C20H22N4O3/c1-3-26-18-11-9-17(10-12-18)21-20(25)22-19-14-24(23-27-19)15(2)13-16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3,(H-,21,22,23,25)/p+1
InChIKey
XGIYXAIHTKGWRH-UHFFFAOYSA-O
Compound name
1-(4-ethoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

367.177 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18428 186.8
[M+Na]+ 390.16622 200.4
[M+NH4]+ 385.21082 193.3
[M+K]+ 406.14016 197.0
[M-H]- 366.16972 194.4
[M+Na-2H]- 388.15167 195.5
[M]+ 367.17645 191.0
[M]- 367.17755 191.0
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

patents stripe