CID 3001100

Thiourea, n-(3-phenylpropyl)-n'-2-thiazolyl-

Structural Information

Molecular Formula
C13H15N3S2
SMILES
C1=CC=C(C=C1)CCCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C13H15N3S2/c17-12(16-13-15-9-10-18-13)14-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,14,15,16,17)
InChIKey
AYXFDRTXLUHLOL-UHFFFAOYSA-N
Compound name
1-(3-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

277.07074 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07802 159.1
[M+Na]+ 300.05996 165.8
[M-H]- 276.06346 164.1
[M+NH4]+ 295.10456 175.8
[M+K]+ 316.03390 159.6
[M+H-H2O]+ 260.06800 151.5
[M+HCOO]- 322.06894 173.9
[M+CH3COO]- 336.08459 170.0
[M+Na-2H]- 298.04541 160.5
[M]+ 277.07019 159.7
[M]- 277.07129 159.7
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

patents stripe