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 176.1
[M+Na]+ 348.11410 186.2
[M-H]- 324.11760 181.0
[M+NH4]+ 343.15870 190.8
[M+K]+ 364.08804 179.2
[M+H-H2O]+ 308.12214 168.4
[M+HCOO]- 370.12308 192.6
[M+CH3COO]- 384.13873 187.1
[M+Na-2H]- 346.09955 177.1
[M]+ 325.12433 180.3
[M]- 325.12543 180.3
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.