CID 5326866

N-(3-tert-butyl-1h-pyrazol-5-yl)-n'-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

Structural Information

Molecular Formula
C20H22ClN5O2
SMILES
CC(C)(C)C1=CC(=NN1)NC(=O)NC2=CC(=C(C=C2)Cl)COC3=CN=CC=C3
InChI
InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChIKey
NTMADESEDXKNFZ-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-chloro-3-(pyridin-3-yloxymethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

399.1462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15348 195.6
[M+Na]+ 422.13542 202.1
[M-H]- 398.13892 200.6
[M+NH4]+ 417.18002 203.9
[M+K]+ 438.10936 195.3
[M+H-H2O]+ 382.14346 185.2
[M+HCOO]- 444.14440 210.0
[M+CH3COO]- 458.16005 221.1
[M+Na-2H]- 420.12087 198.4
[M]+ 399.14565 197.4
[M]- 399.14675 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe