CID 920367

364615-65-6

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CCC1=NC2=C(C3=C1CCCC3)C(=C(S2)C(=O)OC)N
InChI
InChI=1S/C15H18N2O2S/c1-3-10-8-6-4-5-7-9(8)11-12(16)13(15(18)19-2)20-14(11)17-10/h3-7,16H2,1-2H3
InChIKey
IDKXWTFMQLZAJB-UHFFFAOYSA-N
Compound name
methyl 1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1089 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 164.8
[M+Na]+ 313.09812 174.3
[M-H]- 289.10162 168.9
[M+NH4]+ 308.14272 183.8
[M+K]+ 329.07206 169.8
[M+H-H2O]+ 273.10616 158.8
[M+HCOO]- 335.10710 180.0
[M+CH3COO]- 349.12275 176.6
[M+Na-2H]- 311.08357 165.9
[M]+ 290.10835 168.4
[M]- 290.10945 168.4
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.