CID 3001109

Bdbm1874

Structural Information

Molecular Formula
C16H21N3S2
SMILES
CCCCC1=CSC(=N1)NC(=S)NCCC2=CC=CC=C2
InChI
InChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20)
InChIKey
SXKJLZJKVYKNHV-UHFFFAOYSA-N
Compound name
1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

319.11768 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12496 171.8
[M+Na]+ 342.10690 177.9
[M-H]- 318.11040 176.5
[M+NH4]+ 337.15150 187.0
[M+K]+ 358.08084 170.9
[M+H-H2O]+ 302.11494 163.8
[M+HCOO]- 364.11588 185.5
[M+CH3COO]- 378.13153 208.1
[M+Na-2H]- 340.09235 171.1
[M]+ 319.11713 173.7
[M]- 319.11823 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.