CID 360954

Nsc623682

Structural Information

Molecular Formula
C20H16N2O5S
SMILES
CCOC(=O)C1=C2C=C(C=CN2C3=C1SC(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C20H16N2O5S/c1-3-27-20(24)15-14-10-11(2)8-9-21(14)16-17(23)18(28-19(15)16)12-4-6-13(7-5-12)22(25)26/h4-10,18H,3H2,1-2H3
InChIKey
KACMSDNMJFCHNS-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-(4-nitrophenyl)-1-oxothieno[2,3-b]indolizine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.078 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.085276 193.9
[M+Na]+ 419.067218 202.5
[M-H]- 395.070724 202.7
[M+NH4]+ 414.111823 209.1
[M+K]+ 435.041158 194.0
[M+H-H2O]+ 379.075260 191.9
[M+HCOO]- 441.076201 211.4
[M+CH3COO]- 455.091851 214.7
[M+Na-2H]- 417.052666 194.7
[M]+ 396.07745142 199.6
[M]- 396.07854858 199.6
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.