CID 52942976

(3r)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline

Structural Information

Molecular Formula
C10H13NO2S
SMILES
C[C@@H]1CC2=C(C(=CC=C2)S(=O)O)NC1
InChI
InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11H,5-6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey
BDOBQGTXRREVKI-SSDOTTSWSA-N
Compound name
(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.0667 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 142.2
[M+Na]+ 234.05592 149.6
[M-H]- 210.05942 142.5
[M+NH4]+ 229.10052 160.0
[M+K]+ 250.02986 145.2
[M+H-H2O]+ 194.06396 136.7
[M+HCOO]- 256.06490 153.6
[M+CH3COO]- 270.08055 180.3
[M+Na-2H]- 232.04137 145.0
[M]+ 211.06615 140.0
[M]- 211.06725 140.0
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.