CID 23626901

34084-88-3

Structural Information

Molecular Formula

C₁₀H₇NO₄S

SMILES

COC(=O)C1=CC2=C(S1)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H7NO4S/c1-15-10(12)9-4-6-2-3-7(11(13)14)5-8(6)16-9/h2-5H,1H3

InChIKey

NTWQXMNKLCUVKU-UHFFFAOYSA-N

Compound name

methyl 6-nitro-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 237.00958 Da
Monoisotopic Mass: 3.0
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]+	238.01686	145.2
[M+Na]+	259.99880	158.1
[M+NH4]+	255.04340	153.8
[M+K]+	275.97274	155.0
[M-H]-	236.00230	148.2
[M+Na-2H]-	257.98425	150.5
[M]+	237.00903	148.2
[M]-	237.01013	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe