CID 3050439

66404-54-4

Structural Information

Molecular Formula
C19H21N4O3
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C19H20N4O3/c1-14(12-15-6-4-3-5-7-15)23-13-18(26-22-23)21-19(24)20-16-8-10-17(25-2)11-9-16/h3-11,13-14H,12H2,1-2H3,(H-,20,21,22,24)/p+1
InChIKey
UXHOIFVMKJPCEP-UHFFFAOYSA-O
Compound name
1-(4-methoxyphenyl)-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.16138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16866 185.1
[M+Na]+ 376.15060 189.8
[M-H]- 352.15410 193.3
[M+NH4]+ 371.19520 194.1
[M+K]+ 392.12454 181.5
[M+H-H2O]+ 336.15864 176.9
[M+HCOO]- 398.15958 206.7
[M+CH3COO]- 412.17523 209.2
[M+Na-2H]- 374.13605 190.9
[M]+ 353.16083 185.8
[M]- 353.16193 185.8
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.