CID 3086676

136177-53-2

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
COC1=C2CCCCC(C2=NC=C1)S(=O)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H19N3O2S/c1-23-15-10-11-19-17-12(15)6-2-5-9-16(17)24(22)18-20-13-7-3-4-8-14(13)21-18/h3-4,7-8,10-11,16H,2,5-6,9H2,1H3,(H,20,21)
InChIKey
JWMQOWBYKLZSPY-UHFFFAOYSA-N
Compound name
9-(1H-benzimidazol-2-ylsulfinyl)-4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

257
Patents

341.1198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12708 179.6
[M+Na]+ 364.10902 187.6
[M-H]- 340.11252 184.6
[M+NH4]+ 359.15362 192.1
[M+K]+ 380.08296 185.5
[M+H-H2O]+ 324.11706 171.5
[M+HCOO]- 386.11800 190.8
[M+CH3COO]- 400.13365 188.9
[M+Na-2H]- 362.09447 181.0
[M]+ 341.11925 178.8
[M]- 341.12035 178.8
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.