CID 132104

137927-14-1

Structural Information

Molecular Formula
C18H21N3O2S
SMILES
COC1=CCNC2=C1CCCCC2S(=O)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H21N3O2S/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/h3-4,7-8,10,16,19H,2,5-6,9,11H2,1H3,(H,20,21)
InChIKey
VNBJYHJEAHSWIQ-UHFFFAOYSA-N
Compound name
9-(1H-benzimidazol-2-ylsulfinyl)-4-methoxy-2,5,6,7,8,9-hexahydro-1H-cyclohepta[b]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

343.13544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14272 178.4
[M+Na]+ 366.12466 188.9
[M+NH4]+ 361.16926 185.1
[M+K]+ 382.09860 183.4
[M-H]- 342.12816 180.3
[M+Na-2H]- 364.11011 182.6
[M]+ 343.13489 180.8
[M]- 343.13599 180.8
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.