CID 43155504

Methyl 3-amino-5-(3,5-dichlorophenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C12H9Cl2NO2S
SMILES
COC(=O)C1=C(C=C(S1)C2=CC(=CC(=C2)Cl)Cl)N
InChI
InChI=1S/C12H9Cl2NO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-7(13)4-8(14)3-6/h2-5H,15H2,1H3
InChIKey
VGQDEFVTYMTIJR-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-(3,5-dichlorophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.9731 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.98038 163.6
[M+Na]+ 323.96232 174.9
[M-H]- 299.96582 170.8
[M+NH4]+ 319.00692 182.6
[M+K]+ 339.93626 168.5
[M+H-H2O]+ 283.97036 159.4
[M+HCOO]- 345.97130 174.5
[M+CH3COO]- 359.98695 200.1
[M+Na-2H]- 321.94777 161.7
[M]+ 300.97255 169.6
[M]- 300.97365 169.6
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

No patent data available for this compound.