CID 2118786

Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C13H12ClNO2S
SMILES
CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C13H12ClNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
InChIKey
VOIKQRXCKXHXNF-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 161.9
[M+Na]+ 304.01696 171.8
[M-H]- 280.02046 169.3
[M+NH4]+ 299.06156 181.1
[M+K]+ 319.99090 166.2
[M+H-H2O]+ 264.02500 156.5
[M+HCOO]- 326.02594 177.7
[M+CH3COO]- 340.04159 197.4
[M+Na-2H]- 302.00241 160.9
[M]+ 281.02719 166.8
[M]- 281.02829 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe