CID 53393127

1254944-66-5

Structural Information

Molecular Formula
C18H19NO3S2
SMILES
CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC
InChI
InChI=1S/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3
InChIKey
UIEBLUZPSFAFOC-UHFFFAOYSA-N
Compound name
ethyl 2-(5-methylsulfanylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

22
Patents

361.08063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08791 182.6
[M+Na]+ 384.06985 189.7
[M-H]- 360.07335 188.3
[M+NH4]+ 379.11445 197.7
[M+K]+ 400.04379 184.7
[M+H-H2O]+ 344.07789 176.3
[M+HCOO]- 406.07883 190.8
[M+CH3COO]- 420.09448 211.0
[M+Na-2H]- 382.05530 179.6
[M]+ 361.08008 186.9
[M]- 361.08118 186.9
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