CID 727598

Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₅H₁₇NO₂S

SMILES

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

InChI

InChI=1S/C15H17NO2S/c1-4-18-15(17)13-12(8-19-14(13)16)11-6-5-9(2)10(3)7-11/h5-8H,4,16H2,1-3H3

InChIKey

KLIHUUITIBDJMQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 275.098 Da
Monoisotopic Mass: 4.4
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]+	276.105276	163.3
[M+Na]+	298.087218	172.5
[M-H]-	274.090724	170.8
[M+NH4]+	293.131823	182.1
[M+K]+	314.061158	168.2
[M+H-H2O]+	258.095260	157.0
[M+HCOO]-	320.096201	182.9
[M+CH3COO]-	334.111851	200.9
[M+Na-2H]-	296.072666	161.1
[M]+	275.09745142	167.3
[M]-	275.09854858	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe