CID 10915062

1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-phenylurea

Structural Information

Molecular Formula
C20H23N5O
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=CC=C2)C3=CC=CC(=C3)N
InChI
InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKey
DHNYNLNKNQJSHF-UHFFFAOYSA-N
Compound name
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

349.19025 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.197526 184.7
[M+Na]+ 372.179468 190.4
[M-H]- 348.182974 192.2
[M+NH4]+ 367.224073 195.7
[M+K]+ 388.153408 185.2
[M+H-H2O]+ 332.187510 174.6
[M+HCOO]- 394.188451 206.9
[M+CH3COO]- 408.204101 219.7
[M+Na-2H]- 370.164916 188.0
[M]+ 349.18970142 182.7
[M]- 349.19079858 182.7
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