CID 3061249

Brn 5797528

Structural Information

Molecular Formula
C22H25N4O4
SMILES
CCOC(=O)C1=CC=C(C=C1)CNC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N4O4/c1-3-29-21(27)19-11-9-18(10-12-19)14-23-22(28)24-20-15-26(25-30-20)16(2)13-17-7-5-4-6-8-17/h4-12,15-16H,3,13-14H2,1-2H3,(H-,23,24,25,28)/p+1
InChIKey
XPIMKVQEPHIXTA-UHFFFAOYSA-O
Compound name
ethyl 4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

409.1876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19488 201.1
[M+Na]+ 432.17682 204.1
[M-H]- 408.18032 208.9
[M+NH4]+ 427.22142 207.5
[M+K]+ 448.15076 196.0
[M+H-H2O]+ 392.18486 192.3
[M+HCOO]- 454.18580 221.0
[M+CH3COO]- 468.20145 219.5
[M+Na-2H]- 430.16227 204.4
[M]+ 409.18705 202.7
[M]- 409.18815 202.7
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