CID 2393510

730949-83-4

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC(=CC=C2)[N+](=O)[O-])N

InChI

InChI=1S/C13H12N2O4S/c1-2-19-13(16)12-10(14)7-11(20-12)8-4-3-5-9(6-8)15(17)18/h3-7H,2,14H2,1H3

InChIKey

LLXALUHICJMTIE-UHFFFAOYSA-N

Compound name

ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 292.0518 Da
Monoisotopic Mass: 3.5
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]+	293.05908	164.2
[M+Na]+	315.04102	170.9
[M-H]-	291.04452	171.2
[M+NH4]+	310.08562	180.4
[M+K]+	331.01496	163.3
[M+H-H2O]+	275.04906	161.6
[M+HCOO]-	337.05000	185.2
[M+CH3COO]-	351.06565	194.8
[M+Na-2H]-	313.02647	165.7
[M]+	292.05125	164.9
[M]-	292.05235	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe