CID 3061245

Brn 5797263

Structural Information

Molecular Formula
C21H23N4O4
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C21H22N4O4/c1-3-28-20(26)17-9-11-18(12-10-17)22-21(27)23-19-14-25(24-29-19)15(2)13-16-7-5-4-6-8-16/h4-12,14-15H,3,13H2,1-2H3,(H-,22,23,24,26,27)/p+1
InChIKey
HYMGLHKUZQRPTB-UHFFFAOYSA-O
Compound name
ethyl 4-[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17194 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17922 196.6
[M+Na]+ 418.16116 200.0
[M-H]- 394.16466 204.6
[M+NH4]+ 413.20576 203.5
[M+K]+ 434.13510 192.1
[M+H-H2O]+ 378.16920 188.0
[M+HCOO]- 440.17014 216.8
[M+CH3COO]- 454.18579 216.6
[M+Na-2H]- 416.14661 200.4
[M]+ 395.17139 197.8
[M]- 395.17249 197.8
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.