CID 3008842

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1r)-1-phenylethyl]thiourea

Structural Information

Molecular Formula
C17H17N3OS2
SMILES
C[C@H](C1=CC=CC=C1)NC(=S)NC2=NC3=C(S2)C=C(C=C3)OC
InChI
InChI=1S/C17H17N3OS2/c1-11(12-6-4-3-5-7-12)18-16(22)20-17-19-14-9-8-13(21-2)10-15(14)23-17/h3-11H,1-2H3,(H2,18,19,20,22)/t11-/m1/s1
InChIKey
JXUXWONCBDXDTQ-LLVKDONJSA-N
Compound name
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1R)-1-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

343.0813 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08858 175.2
[M+Na]+ 366.07052 183.6
[M-H]- 342.07402 181.7
[M+NH4]+ 361.11512 190.6
[M+K]+ 382.04446 177.1
[M+H-H2O]+ 326.07856 168.1
[M+HCOO]- 388.07950 189.2
[M+CH3COO]- 402.09515 185.8
[M+Na-2H]- 364.05597 177.4
[M]+ 343.08075 179.3
[M]- 343.08185 179.3
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.