CID 874681

Methyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C13H12ClNO2S
SMILES
CC1=C(C(=C(S1)N)C(=O)OC)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClNO2S/c1-7-10(8-3-5-9(14)6-4-8)11(12(15)18-7)13(16)17-2/h3-6H,15H2,1-2H3
InChIKey
YDTXFIUCMWUHLI-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.02774 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.03502 161.6
[M+Na]+ 304.01696 172.2
[M-H]- 280.02046 169.3
[M+NH4]+ 299.06156 181.0
[M+K]+ 319.99090 166.8
[M+H-H2O]+ 264.02500 156.5
[M+HCOO]- 326.02594 177.3
[M+CH3COO]- 340.04159 198.6
[M+Na-2H]- 302.00241 159.9
[M]+ 281.02719 166.9
[M]- 281.02829 166.9
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.