CID 31951

Esproquin hydrochloride

Structural Information

Molecular Formula
C14H21NOS
SMILES
CCS(=O)CCCN1CCC2=CC=CC=C2C1
InChI
InChI=1S/C14H21NOS/c1-2-17(16)11-5-9-15-10-8-13-6-3-4-7-14(13)12-15/h3-4,6-7H,2,5,8-12H2,1H3
InChIKey
YKKQKMDOWYCXEX-UHFFFAOYSA-N
Compound name
2-(3-ethylsulfinylpropyl)-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

346
Patents

251.13438 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14166 156.4
[M+Na]+ 274.12360 162.1
[M-H]- 250.12710 158.4
[M+NH4]+ 269.16820 173.7
[M+K]+ 290.09754 158.1
[M+H-H2O]+ 234.13164 149.2
[M+HCOO]- 296.13258 169.2
[M+CH3COO]- 310.14823 194.1
[M+Na-2H]- 272.10905 158.4
[M]+ 251.13383 157.3
[M]- 251.13493 157.3
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