CID 360953

Nsc623681

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CCOC(=O)C1=C2C=CC=CN2C3=C1SC(=C3C)C(=O)OCC
InChI
InChI=1S/C17H17NO4S/c1-4-21-16(19)12-11-8-6-7-9-18(11)13-10(3)14(23-15(12)13)17(20)22-5-2/h6-9H,4-5H2,1-3H3
InChIKey
JHGPGGSAEPPFND-UHFFFAOYSA-N
Compound name
diethyl 1-methylthieno[2,3-b]indolizine-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 177.8
[M+Na]+ 354.07705 189.8
[M-H]- 330.08055 184.0
[M+NH4]+ 349.12165 197.7
[M+K]+ 370.05099 186.5
[M+H-H2O]+ 314.08509 172.8
[M+HCOO]- 376.08603 196.6
[M+CH3COO]- 390.10168 207.8
[M+Na-2H]- 352.06250 177.3
[M]+ 331.08728 190.3
[M]- 331.08838 190.3
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.