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]+ 326.132156 176.1
[M+Na]+ 348.114098 186.2
[M-H]- 324.117604 181.0
[M+NH4]+ 343.158703 190.8
[M+K]+ 364.088038 179.2
[M+H-H2O]+ 308.122140 168.4
[M+HCOO]- 370.123081 192.6
[M+CH3COO]- 384.138731 187.1
[M+Na-2H]- 346.099546 177.1
[M]+ 325.12433142 180.3
[M]- 325.12542858 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.