CID 360952

Nsc623680

Structural Information

Molecular Formula
C15H13NO4S2
SMILES
CC1=C(SC2=C1N3C=CC=CC3=C2SC(=O)OC)C(=O)OC
InChI
InChI=1S/C15H13NO4S2/c1-8-10-13(21-11(8)14(17)19-2)12(22-15(18)20-3)9-6-4-5-7-16(9)10/h4-7H,1-3H3
InChIKey
NNCZEPWKPHQXLD-UHFFFAOYSA-N
Compound name
methyl 4-methoxycarbonylsulfanyl-1-methylthieno[2,3-b]indolizine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0286 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.03588 175.8
[M+Na]+ 358.01782 188.9
[M-H]- 334.02132 182.1
[M+NH4]+ 353.06242 195.9
[M+K]+ 373.99176 185.1
[M+H-H2O]+ 318.02586 172.0
[M+HCOO]- 380.02680 189.9
[M+CH3COO]- 394.04245 205.6
[M+Na-2H]- 356.00327 175.2
[M]+ 335.02805 188.8
[M]- 335.02915 188.8
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.