CID 5272260

Schembl7478830

Structural Information

Molecular Formula
C18H26N4OS
SMILES
CCCCN(CCCC)C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N
InChI
InChI=1S/C18H26N4OS/c1-3-5-11-22(12-6-4-2)18(23)20-15-9-7-14(8-10-15)16-13-24-17(19)21-16/h7-10,13H,3-6,11-12H2,1-2H3,(H2,19,21)(H,20,23)
InChIKey
FYAOKWCNQQVEDS-UHFFFAOYSA-N
Compound name
3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-1,1-dibutylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

346.18274 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19002 184.2
[M+Na]+ 369.17196 188.6
[M-H]- 345.17546 190.1
[M+NH4]+ 364.21656 198.0
[M+K]+ 385.14590 184.3
[M+H-H2O]+ 329.18000 174.8
[M+HCOO]- 391.18094 203.8
[M+CH3COO]- 405.19659 220.8
[M+Na-2H]- 367.15741 182.5
[M]+ 346.18219 187.1
[M]- 346.18329 187.1
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

patents stripe