CID 132104

Ty 11345

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: 7
Patents: 343.13544 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.142716	180.0
[M+Na]+	366.124658	186.5
[M-H]-	342.128164	183.3
[M+NH4]+	361.169263	191.6
[M+K]+	382.098598	183.9
[M+H-H2O]+	326.132700	172.1
[M+HCOO]-	388.133641	188.5
[M+CH3COO]-	402.149291	188.1
[M+Na-2H]-	364.110106	180.2
[M]+	343.13489142	176.3
[M]-	343.13598858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.