CID 3053795

N-((cyclohexylamino)carbonyl)-3-(1-methyl-2-phenylethyl)sydnone imine

Structural Information

Molecular Formula
C18H25N4O2
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3CCCCC3
InChI
InChI=1S/C18H24N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2,4-5,8-9,13-14,16H,3,6-7,10-12H2,1H3,(H-,19,20,21,23)/p+1
InChIKey
PMBXBSMJGYULPA-UHFFFAOYSA-O
Compound name
1-cyclohexyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.19775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20503 179.6
[M+Na]+ 352.18697 181.0
[M-H]- 328.19047 186.2
[M+NH4]+ 347.23157 189.1
[M+K]+ 368.16091 172.9
[M+H-H2O]+ 312.19501 171.5
[M+HCOO]- 374.19595 197.1
[M+CH3COO]- 388.21160 204.0
[M+Na-2H]- 350.17242 183.6
[M]+ 329.19720 174.0
[M]- 329.19830 174.0
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