CID 736191

3-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-phenylurea

Structural Information

Molecular Formula
C17H16N4O
SMILES
CC1=NN(C(=C1)NC(=O)NC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H16N4O/c1-13-12-16(21(20-13)15-10-6-3-7-11-15)19-17(22)18-14-8-4-2-5-9-14/h2-12H,1H3,(H2,18,19,22)
InChIKey
KJTYQAYFNWYLFE-UHFFFAOYSA-N
Compound name
1-(5-methyl-2-phenylpyrazol-3-yl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

8
Patents

292.13242 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13970 166.8
[M+Na]+ 315.12164 173.5
[M-H]- 291.12514 174.4
[M+NH4]+ 310.16624 180.3
[M+K]+ 331.09558 168.4
[M+H-H2O]+ 275.12968 156.5
[M+HCOO]- 337.13062 191.2
[M+CH3COO]- 351.14627 177.9
[M+Na-2H]- 313.10709 171.7
[M]+ 292.13187 165.6
[M]- 292.13297 165.6
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