CID 3057095

Urea, 3-(4-antipyrinyl)-1-(p-pentoxyphenyl)-2-thio-

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]+ 425.200576 204.1
[M+Na]+ 447.182518 211.2
[M-H]- 423.186024 211.8
[M+NH4]+ 442.227123 213.6
[M+K]+ 463.156458 204.0
[M+H-H2O]+ 407.190560 193.9
[M+HCOO]- 469.191501 221.7
[M+CH3COO]- 483.207151 231.4
[M+Na-2H]- 445.167966 201.6
[M]+ 424.19275142 209.1
[M]- 424.19384858 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.