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

33
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.