CID 268626

17514-60-2

Structural Information

Molecular Formula
C12H11NO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H11NO4S/c1-3-17-12(14)11-7(2)9-6-8(13(15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3
InChIKey
ZLSYFCRPOHWMHJ-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-5-nitro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0409 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04818 154.4
[M+Na]+ 288.03012 167.2
[M+NH4]+ 283.07472 162.7
[M+K]+ 304.00406 163.8
[M-H]- 264.03362 157.3
[M+Na-2H]- 286.01557 159.0
[M]+ 265.04035 157.4
[M]- 265.04145 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.