CID 511442

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

Structural Information

Molecular Formula
C18H16ClFN4O2
SMILES
CC1(C(=NNC1=O)C2=CC(=CC=C2)NC(=O)NC3=CC(=C(C=C3)F)Cl)C
InChI
InChI=1S/C18H16ClFN4O2/c1-18(2)15(23-24-16(18)25)10-4-3-5-11(8-10)21-17(26)22-12-6-7-14(20)13(19)9-12/h3-9H,1-2H3,(H,24,25)(H2,21,22,26)
InChIKey
OHZDSTAZDAQKTA-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.09457 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10185 184.4
[M+Na]+ 397.08379 193.9
[M-H]- 373.08729 190.1
[M+NH4]+ 392.12839 197.4
[M+K]+ 413.05773 186.4
[M+H-H2O]+ 357.09183 175.1
[M+HCOO]- 419.09277 200.3
[M+CH3COO]- 433.10842 217.0
[M+Na-2H]- 395.06924 185.4
[M]+ 374.09402 183.9
[M]- 374.09512 183.9
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