CID 3008827

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2r)-2-phenylpropyl]thiourea

Structural Information

Molecular Formula
C19H21N3S2
SMILES
CC1=CC(=C2C(=C1)SC(=N2)NC(=S)NC[C@H](C)C3=CC=CC=C3)C
InChI
InChI=1S/C19H21N3S2/c1-12-9-13(2)17-16(10-12)24-19(21-17)22-18(23)20-11-14(3)15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H2,20,21,22,23)/t14-/m0/s1
InChIKey
RYLKOGFLSOZFRQ-AWEZNQCLSA-N
Compound name
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R)-2-phenylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

355.11768 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12496 180.4
[M+Na]+ 378.10690 188.9
[M-H]- 354.11040 186.9
[M+NH4]+ 373.15150 195.7
[M+K]+ 394.08084 181.4
[M+H-H2O]+ 338.11494 173.3
[M+HCOO]- 400.11588 193.4
[M+CH3COO]- 414.13153 190.7
[M+Na-2H]- 376.09235 180.7
[M]+ 355.11713 184.2
[M]- 355.11823 184.2
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

No patent data available for this compound.