CID 3075464

182193-14-2

Structural Information

Molecular Formula
C16H21N3S
SMILES
C1CCCN(CC1)C2=NC3=CC=CC=C3N2C4CSC4
InChI
InChI=1S/C16H21N3S/c1-2-6-10-18(9-5-1)16-17-14-7-3-4-8-15(14)19(16)13-11-20-12-13/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKey
XAMJGZOPVQZIKA-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-1-(thietan-3-yl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.14563 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.152906 162.5
[M+Na]+ 310.134848 167.1
[M-H]- 286.138354 169.0
[M+NH4]+ 305.179453 170.3
[M+K]+ 326.108788 167.5
[M+H-H2O]+ 270.142890 148.9
[M+HCOO]- 332.143831 173.3
[M+CH3COO]- 346.159481 171.5
[M+Na-2H]- 308.120296 162.0
[M]+ 287.14508142 165.9
[M]- 287.14617858 165.9
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.