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: 1
Patents: 265.0409 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.048176	156.6
[M+Na]+	288.030118	165.8
[M-H]-	264.033624	162.3
[M+NH4]+	283.074723	176.1
[M+K]+	304.004058	158.8
[M+H-H2O]+	248.038160	155.6
[M+HCOO]-	310.039101	177.4
[M+CH3COO]-	324.054751	189.2
[M+Na-2H]-	286.015566	160.4
[M]+	265.04035142	161.6
[M]-	265.04144858	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe