CID 56642816

Ml297

Structural Information

Molecular Formula
C17H14F2N4O
SMILES
CC1=NN(C(=C1)NC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3
InChI
InChI=1S/C17H14F2N4O/c1-11-9-16(23(22-11)13-5-3-2-4-6-13)21-17(24)20-12-7-8-14(18)15(19)10-12/h2-10H,1H3,(H2,20,21,24)
InChIKey
IEKSMUSSYJUQMY-UHFFFAOYSA-N
Compound name
1-(3,4-difluorophenyl)-3-(5-methyl-2-phenylpyrazol-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

12
Patents

328.11356 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12084 173.4
[M+Na]+ 351.10278 182.0
[M-H]- 327.10628 179.0
[M+NH4]+ 346.14738 185.8
[M+K]+ 367.07672 175.9
[M+H-H2O]+ 311.11082 161.6
[M+HCOO]- 373.11176 195.6
[M+CH3COO]- 387.12741 184.0
[M+Na-2H]- 349.08823 175.5
[M]+ 328.11301 171.0
[M]- 328.11411 171.0
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