CID 3000414

Chembl150451

Structural Information

Molecular Formula
C16H23N3S
SMILES
CC(CN1C2=CC=CC=C2NC1=S)N(C)CC=C(C)C
InChI
InChI=1S/C16H23N3S/c1-12(2)9-10-18(4)13(3)11-19-15-8-6-5-7-14(15)17-16(19)20/h5-9,13H,10-11H2,1-4H3,(H,17,20)
InChIKey
JCZXKAZLLKNQJU-UHFFFAOYSA-N
Compound name
3-[2-[methyl(3-methylbut-2-enyl)amino]propyl]-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.16125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16853 169.5
[M+Na]+ 312.15047 177.5
[M-H]- 288.15397 171.8
[M+NH4]+ 307.19507 186.2
[M+K]+ 328.12441 172.3
[M+H-H2O]+ 272.15851 162.2
[M+HCOO]- 334.15945 184.4
[M+CH3COO]- 348.17510 205.9
[M+Na-2H]- 310.13592 168.4
[M]+ 289.16070 173.2
[M]- 289.16180 173.2
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.