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]+ 397.08528 193.9
[M+Na]+ 419.06722 202.5
[M-H]- 395.07072 202.7
[M+NH4]+ 414.11182 209.1
[M+K]+ 435.04116 194.0
[M+H-H2O]+ 379.07526 191.9
[M+HCOO]- 441.07620 211.4
[M+CH3COO]- 455.09185 214.7
[M+Na-2H]- 417.05267 194.7
[M]+ 396.07745 199.6
[M]- 396.07855 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.