CID 3008826

1-(1,3-benzothiazol-2-yl)-3-[(2r)-2-phenylpropyl]thiourea

Structural Information

Molecular Formula
C17H17N3S2
SMILES
C[C@@H](CNC(=S)NC1=NC2=CC=CC=C2S1)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3S2/c1-12(13-7-3-2-4-8-13)11-18-16(21)20-17-19-14-9-5-6-10-15(14)22-17/h2-10,12H,11H2,1H3,(H2,18,19,20,21)/t12-/m0/s1
InChIKey
TXIUGFVTVPPGOR-LBPRGKRZSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[(2R)-2-phenylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.0864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09368 171.0
[M+Na]+ 350.07562 179.0
[M-H]- 326.07912 177.2
[M+NH4]+ 345.12022 187.0
[M+K]+ 366.04956 171.9
[M+H-H2O]+ 310.08366 163.9
[M+HCOO]- 372.08460 184.9
[M+CH3COO]- 386.10025 181.6
[M+Na-2H]- 348.06107 173.6
[M]+ 327.08585 173.5
[M]- 327.08695 173.5
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.