CID 3057091

Brn 0584929

Structural Information

Molecular Formula
C23H28N4O2S
SMILES
CCCC(C)OC1=CC=C(C=C1)NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C23H28N4O2S/c1-5-9-16(2)29-20-14-12-18(13-15-20)24-23(30)25-21-17(3)26(4)27(22(21)28)19-10-7-6-8-11-19/h6-8,10-16H,5,9H2,1-4H3,(H2,24,25,30)
InChIKey
WWMHHDDCSFRBGR-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-pentan-2-yloxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1933 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20058 204.4
[M+Na]+ 447.18252 216.0
[M+NH4]+ 442.22712 210.0
[M+K]+ 463.15646 208.9
[M-H]- 423.18602 209.5
[M+Na-2H]- 445.16797 211.0
[M]+ 424.19275 207.7
[M]- 424.19385 207.7
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

No patent data available for this compound.