CID 413049

2-(hexadecylsulfanyl)-1h-1,3-benzodiazole

Structural Information

Molecular Formula
C23H38N2S
SMILES
CCCCCCCCCCCCCCCCSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C23H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-23-24-21-18-15-16-19-22(21)25-23/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25)
InChIKey
XZYXHAKUMKKFGX-UHFFFAOYSA-N
Compound name
2-hexadecylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.27557 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28285 195.1
[M+Na]+ 397.26479 200.0
[M-H]- 373.26829 193.8
[M+NH4]+ 392.30939 207.9
[M+K]+ 413.23873 192.0
[M+H-H2O]+ 357.27283 186.2
[M+HCOO]- 419.27377 208.1
[M+CH3COO]- 433.28942 217.6
[M+Na-2H]- 395.25024 193.3
[M]+ 374.27502 202.8
[M]- 374.27612 202.8
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

No patent data available for this compound.