CID 474811

Chembl104415

Structural Information

Molecular Formula
C16H12ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=C(OC2=O)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C16H12ClNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3
InChIKey
NFASZVIQEKZLRQ-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-chlorophenyl)-4-oxothieno[3,2-c]pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.01755 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02483 177.2
[M+Na]+ 372.00677 189.8
[M-H]- 348.01027 187.1
[M+NH4]+ 367.05137 193.7
[M+K]+ 387.98071 185.1
[M+H-H2O]+ 332.01481 171.9
[M+HCOO]- 394.01575 193.0
[M+CH3COO]- 408.03140 210.1
[M+Na-2H]- 369.99222 178.5
[M]+ 349.01700 187.3
[M]- 349.01810 187.3
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

No patent data available for this compound.