CID 3003038

Chembl151773

Structural Information

Molecular Formula
C13H15N3S2
SMILES
CCC(C1=CC=CC=C1)NC(=S)NC2=NC=CS2
InChI
InChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17)
InChIKey
PBDIRHCFDNJKQO-UHFFFAOYSA-N
Compound name
1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

277.07074 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07802 160.2
[M+Na]+ 300.05996 166.5
[M-H]- 276.06346 165.2
[M+NH4]+ 295.10456 176.8
[M+K]+ 316.03390 160.8
[M+H-H2O]+ 260.06800 152.7
[M+HCOO]- 322.06894 173.8
[M+CH3COO]- 336.08459 170.8
[M+Na-2H]- 298.04541 160.5
[M]+ 277.07019 160.2
[M]- 277.07129 160.2
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

patents stripe