CID 3051673

Brn 5643130

Structural Information

Molecular Formula
C19H21N4O2
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C[N+](=NO2)C(C)CC3=CC=CC=C3
InChI
InChI=1S/C19H20N4O2/c1-14-8-10-17(11-9-14)20-19(24)21-18-13-23(22-25-18)15(2)12-16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H-,20,21,22,24)/p+1
InChIKey
CZUDKOOFFUJMHR-UHFFFAOYSA-O
Compound name
1-(4-methylphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

337.16644 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17372 182.5
[M+Na]+ 360.15566 187.4
[M-H]- 336.15916 190.6
[M+NH4]+ 355.20026 192.2
[M+K]+ 376.12960 178.5
[M+H-H2O]+ 320.16370 174.5
[M+HCOO]- 382.16464 203.9
[M+CH3COO]- 396.18029 207.1
[M+Na-2H]- 358.14111 188.1
[M]+ 337.16589 181.9
[M]- 337.16699 181.9
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

patents stripe