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

13
Patents

275.098 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10528 163.3
[M+Na]+ 298.08722 172.5
[M-H]- 274.09072 170.8
[M+NH4]+ 293.13182 182.1
[M+K]+ 314.06116 168.2
[M+H-H2O]+ 258.09526 157.0
[M+HCOO]- 320.09620 182.9
[M+CH3COO]- 334.11185 200.9
[M+Na-2H]- 296.07267 161.1
[M]+ 275.09745 167.3
[M]- 275.09855 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe