CID 194975

Bisme-tetrahydroquinoline

Structural Information

Molecular Formula
C19H21N3OS
SMILES
CCN1CCCC2=C1C(=CC=C2)CS(=O)C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C19H21N3OS/c1-2-22-12-6-9-14-7-5-8-15(18(14)22)13-24(23)19-20-16-10-3-4-11-17(16)21-19/h3-5,7-8,10-11H,2,6,9,12-13H2,1H3,(H,20,21)
InChIKey
LZEHRLLBLAESEZ-UHFFFAOYSA-N
Compound name
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

339.14053 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14781 178.3
[M+Na]+ 362.12975 187.3
[M-H]- 338.13325 181.6
[M+NH4]+ 357.17435 191.7
[M+K]+ 378.10369 179.9
[M+H-H2O]+ 322.13779 169.8
[M+HCOO]- 384.13873 189.1
[M+CH3COO]- 398.15438 187.8
[M+Na-2H]- 360.11520 179.8
[M]+ 339.13998 179.7
[M]- 339.14108 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe