CID 511444

1-[3-bromo-5-(4,4-dimethyl-5-oxo-1h-pyrazol-3-yl)phenyl]-3-(4-chloro-2-methyl-phenyl)urea

Structural Information

Molecular Formula
C19H18BrClN4O2
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)NC2=CC(=CC(=C2)C3=NNC(=O)C3(C)C)Br
InChI
InChI=1S/C19H18BrClN4O2/c1-10-6-13(21)4-5-15(10)23-18(27)22-14-8-11(7-12(20)9-14)16-19(2,3)17(26)25-24-16/h4-9H,1-3H3,(H,25,26)(H2,22,23,27)
InChIKey
AOMDXPPVZYAZKE-UHFFFAOYSA-N
Compound name
1-[3-bromo-5-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]-3-(4-chloro-2-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.03018 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03746 192.1
[M+Na]+ 471.01940 204.1
[M-H]- 447.02290 201.3
[M+NH4]+ 466.06400 206.3
[M+K]+ 486.99334 189.1
[M+H-H2O]+ 431.02744 189.8
[M+HCOO]- 493.02838 206.4
[M+CH3COO]- 507.04403 225.9
[M+Na-2H]- 469.00485 193.7
[M]+ 448.02963 211.7
[M]- 448.03073 211.7
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.