CID 656949

N-[(3z)-5-tert-butyl-2-phenyl-1,2-dihydro-3h-pyrazol-3-ylidene]-n'-(4-chlorophenyl)urea

Structural Information

Molecular Formula
C20H21ClN4O
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
InChIKey
XIWRCSVXKPGGAJ-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

293
Patents

368.14038 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14766 190.0
[M+Na]+ 391.12960 197.4
[M-H]- 367.13310 197.6
[M+NH4]+ 386.17420 201.7
[M+K]+ 407.10354 190.7
[M+H-H2O]+ 351.13764 180.3
[M+HCOO]- 413.13858 207.0
[M+CH3COO]- 427.15423 218.5
[M+Na-2H]- 389.11505 192.7
[M]+ 368.13983 191.8
[M]- 368.14093 191.8
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