CID 3008825

1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(2r)-2-phenylpropyl]thiourea

Structural Information

Molecular Formula
C18H19N3S2
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=S)NC[C@H](C)C3=CC=CC=C3
InChI
InChI=1S/C18H19N3S2/c1-12-7-6-10-15-16(12)20-18(23-15)21-17(22)19-11-13(2)14-8-4-3-5-9-14/h3-10,13H,11H2,1-2H3,(H2,19,20,21,22)/t13-/m0/s1
InChIKey
VDLBLXRJEYCJHB-ZDUSSCGKSA-N
Compound name
1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(2R)-2-phenylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.10205 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10933 175.8
[M+Na]+ 364.09127 184.0
[M-H]- 340.09477 182.1
[M+NH4]+ 359.13587 191.4
[M+K]+ 380.06521 176.7
[M+H-H2O]+ 324.09931 168.7
[M+HCOO]- 386.10025 189.2
[M+CH3COO]- 400.11590 186.2
[M+Na-2H]- 362.07672 177.2
[M]+ 341.10150 178.9
[M]- 341.10260 178.9
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.