CID 718648

15854-12-3

Structural Information

Molecular Formula

C₁₅H₁₇NO₄S

SMILES

CCOC(=O)C1=C(SC=C1C2=CC(=C(C=C2)OC)OC)N

InChI

InChI=1S/C15H17NO4S/c1-4-20-15(17)13-10(8-21-14(13)16)9-5-6-11(18-2)12(7-9)19-3/h5-8H,4,16H2,1-3H3

InChIKey

OZWGHIQPWZHYPG-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 307.08783 Da
Monoisotopic Mass: 3.6
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]+	308.095106	169.8
[M+Na]+	330.077048	178.4
[M-H]-	306.080554	177.1
[M+NH4]+	325.121653	187.0
[M+K]+	346.050988	175.3
[M+H-H2O]+	290.085090	163.0
[M+HCOO]-	352.086031	189.8
[M+CH3COO]-	366.101681	205.2
[M+Na-2H]-	328.062496	168.0
[M]+	307.08728142	176.6
[M]-	307.08837858	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe