CID 5272275

1-[4-(2-aminothiazol-4-yl)phenyl]-3-[2-(dibenzylamino)ethyl]urea

Structural Information

Molecular Formula
C26H27N5OS
SMILES
C1=CC=C(C=C1)CN(CCNC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)CC4=CC=CC=C4
InChI
InChI=1S/C26H27N5OS/c27-25-30-24(19-33-25)22-11-13-23(14-12-22)29-26(32)28-15-16-31(17-20-7-3-1-4-8-20)18-21-9-5-2-6-10-21/h1-14,19H,15-18H2,(H2,27,30)(H2,28,29,32)
InChIKey
PWGZEUBLFYUHEH-UHFFFAOYSA-N
Compound name
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[2-(dibenzylamino)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.19363 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.20091 205.5
[M+Na]+ 480.18285 208.3
[M-H]- 456.18635 217.0
[M+NH4]+ 475.22745 213.3
[M+K]+ 496.15679 201.6
[M+H-H2O]+ 440.19089 194.1
[M+HCOO]- 502.19183 226.3
[M+CH3COO]- 516.20748 213.1
[M+Na-2H]- 478.16830 206.9
[M]+ 457.19308 205.6
[M]- 457.19418 205.6
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.