CID 482057

1-[4-(4-chlorophenyl)-5-tetradecyl-thiazol-2-yl]-3-phenethyl-urea

Structural Information

Molecular Formula
C32H44ClN3OS
SMILES
CCCCCCCCCCCCCCC1=C(N=C(S1)NC(=O)NCCC2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C32H44ClN3OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-29-30(27-20-22-28(33)23-21-27)35-32(38-29)36-31(37)34-25-24-26-17-14-13-15-18-26/h13-15,17-18,20-23H,2-12,16,19,24-25H2,1H3,(H2,34,35,36,37)
InChIKey
HRGNGKYISOGHTM-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorophenyl)-5-tetradecyl-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.28937 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.29665 240.4
[M+Na]+ 576.27859 242.2
[M-H]- 552.28209 246.5
[M+NH4]+ 571.32319 246.3
[M+K]+ 592.25253 232.0
[M+H-H2O]+ 536.28663 229.3
[M+HCOO]- 598.28757 251.4
[M+CH3COO]- 612.30322 253.8
[M+Na-2H]- 574.26404 234.4
[M]+ 553.28882 248.5
[M]- 553.28992 248.5
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.