CID 3057095

Brn 0584986

Structural Information

Molecular Formula
C23H28N4O2S
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C23H28N4O2S/c1-4-5-9-16-29-20-14-12-18(13-15-20)24-23(30)25-21-17(2)26(3)27(22(21)28)19-10-7-6-8-11-19/h6-8,10-15H,4-5,9,16H2,1-3H3,(H2,24,25,30)
InChIKey
ZJJFYEAFBLDNCZ-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-pentoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1933 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.20058 204.1
[M+Na]+ 447.18252 211.2
[M-H]- 423.18602 211.8
[M+NH4]+ 442.22712 213.6
[M+K]+ 463.15646 204.0
[M+H-H2O]+ 407.19056 193.9
[M+HCOO]- 469.19150 221.7
[M+CH3COO]- 483.20715 231.4
[M+Na-2H]- 445.16797 201.6
[M]+ 424.19275 209.1
[M]- 424.19385 209.1
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.