CID 511448

1-(3-chlorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1h-1,2,4-triazol-3-yl)phenyl]urea

Structural Information

Molecular Formula
C21H22ClN5O2
SMILES
C1CCC(CC1)N2C(=NNC2=O)C3=CC(=CC=C3)NC(=O)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H22ClN5O2/c22-15-7-5-9-17(13-15)24-20(28)23-16-8-4-6-14(12-16)19-25-26-21(29)27(19)18-10-2-1-3-11-18/h4-9,12-13,18H,1-3,10-11H2,(H,26,29)(H2,23,24,28)
InChIKey
KGGDVCNSNKKHCF-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[3-(4-cyclohexyl-5-oxo-1H-1,2,4-triazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1462 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15348 195.8
[M+Na]+ 434.13542 200.9
[M-H]- 410.13892 202.9
[M+NH4]+ 429.18002 202.7
[M+K]+ 450.10936 192.8
[M+H-H2O]+ 394.14346 184.0
[M+HCOO]- 456.14440 208.5
[M+CH3COO]- 470.16005 203.0
[M+Na-2H]- 432.12087 195.8
[M]+ 411.14565 191.7
[M]- 411.14675 191.7
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

No patent data available for this compound.