CID 3068386

Brn 4537801

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC1=CC(=C(C(=C1)C)NCC(=O)SC2=NC3=CC=CC=C3N2)C
InChI
InChI=1S/C18H19N3OS/c1-11-8-12(2)17(13(3)9-11)19-10-16(22)23-18-20-14-6-4-5-7-15(14)21-18/h4-9,19H,10H2,1-3H3,(H,20,21)
InChIKey
KLUGODCRFQVLLB-UHFFFAOYSA-N
Compound name
S-(1H-benzimidazol-2-yl) 2-(2,4,6-trimethylanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 176.5
[M+Na]+ 348.11410 190.5
[M+NH4]+ 343.15870 184.4
[M+K]+ 364.08804 182.5
[M-H]- 324.11760 180.5
[M+Na-2H]- 346.09955 183.3
[M]+ 325.12433 180.1
[M]- 325.12543 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.