CID 511449

Schembl5569163

Structural Information

Molecular Formula
C21H21ClFN5O2
SMILES
C1CCC(CC1)N2C(=NNC2=O)C3=CC(=CC=C3)NC(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H21ClFN5O2/c22-17-12-15(9-10-18(17)23)25-20(29)24-14-6-4-5-13(11-14)19-26-27-21(30)28(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,27,30)(H2,24,25,29)
InChIKey
NPHYVZLAILPHLB-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-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

2
Patents

429.13678 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.14406 199.3
[M+Na]+ 452.12600 205.3
[M-H]- 428.12950 205.4
[M+NH4]+ 447.17060 205.7
[M+K]+ 468.09994 196.8
[M+H-H2O]+ 412.13404 186.8
[M+HCOO]- 474.13498 210.9
[M+CH3COO]- 488.15063 206.2
[M+Na-2H]- 450.11145 197.9
[M]+ 429.13623 194.7
[M]- 429.13733 194.7
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

patents stripe