CID 5272555

1,1-dibutyl-3-[4-[2-(3-pyridylamino)thiazol-4-yl]phenyl]urea

Structural Information

Molecular Formula
C23H29N5OS
SMILES
CCCCN(CCCC)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC3=CN=CC=C3
InChI
InChI=1S/C23H29N5OS/c1-3-5-14-28(15-6-4-2)23(29)26-19-11-9-18(10-12-19)21-17-30-22(27-21)25-20-8-7-13-24-16-20/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,25,27)(H,26,29)
InChIKey
WDBQCTKDYIBOHX-UHFFFAOYSA-N
Compound name
1,1-dibutyl-3-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.2093 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21658 201.7
[M+Na]+ 446.19852 205.4
[M-H]- 422.20202 209.6
[M+NH4]+ 441.24312 210.8
[M+K]+ 462.17246 199.6
[M+H-H2O]+ 406.20656 190.5
[M+HCOO]- 468.20750 220.6
[M+CH3COO]- 482.22315 234.4
[M+Na-2H]- 444.18397 201.7
[M]+ 423.20875 205.4
[M]- 423.20985 205.4
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.