CID 3051673

Sydnone imine, n-(((4-methylphenyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-

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]+ 338.173716 182.5
[M+Na]+ 360.155658 187.4
[M-H]- 336.159164 190.6
[M+NH4]+ 355.200263 192.2
[M+K]+ 376.129598 178.5
[M+H-H2O]+ 320.163700 174.5
[M+HCOO]- 382.164641 203.9
[M+CH3COO]- 396.180291 207.1
[M+Na-2H]- 358.141106 188.1
[M]+ 337.16589142 181.9
[M]- 337.16698858 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