CID 3115971

2-(octylthio)benzimidazole

Structural Information

Molecular Formula
C15H22N2S
SMILES
CCCCCCCCSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C15H22N2S/c1-2-3-4-5-6-9-12-18-15-16-13-10-7-8-11-14(13)17-15/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)
InChIKey
SAKANVUQFKREHB-UHFFFAOYSA-N
Compound name
2-octylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

262.15036 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15764 160.7
[M+Na]+ 285.13958 169.3
[M-H]- 261.14308 161.1
[M+NH4]+ 280.18418 178.2
[M+K]+ 301.11352 163.3
[M+H-H2O]+ 245.14762 153.5
[M+HCOO]- 307.14856 176.4
[M+CH3COO]- 321.16421 194.1
[M+Na-2H]- 283.12503 162.9
[M]+ 262.14981 165.8
[M]- 262.15091 165.8
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

patents stripe