CID 3075464

2-perhydroazepino-1-(thietan-3-yl)benzimidazole hydrochloride

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]+ 288.15291 162.5
[M+Na]+ 310.13485 167.1
[M-H]- 286.13835 169.0
[M+NH4]+ 305.17945 170.3
[M+K]+ 326.10879 167.5
[M+H-H2O]+ 270.14289 148.9
[M+HCOO]- 332.14383 173.3
[M+CH3COO]- 346.15948 171.5
[M+Na-2H]- 308.12030 162.0
[M]+ 287.14508 165.9
[M]- 287.14618 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.