CID 446816

1-(5-tert-butyl-2-methyl-2h-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea

Structural Information

Molecular Formula
C15H19ClN4O
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
InChIKey
FWIJKWMXNHRSRO-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

112
Patents

306.12473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13201 174.1
[M+Na]+ 329.11395 182.4
[M-H]- 305.11745 178.9
[M+NH4]+ 324.15855 188.9
[M+K]+ 345.08789 177.3
[M+H-H2O]+ 289.12199 166.1
[M+HCOO]- 351.12293 191.5
[M+CH3COO]- 365.13858 207.7
[M+Na-2H]- 327.09940 176.9
[M]+ 306.12418 176.5
[M]- 306.12528 176.5
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