CID 474812

Chembl321635

Structural Information

Molecular Formula
C16H12BrNO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=C(OC2=O)C3=CC=C(C=C3)Br)N
InChI
InChI=1S/C16H12BrNO4S/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
WUEFEJKTHSVLDY-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-bromophenyl)-4-oxothieno[3,2-c]pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.96704 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.97432 175.1
[M+Na]+ 415.95626 189.4
[M-H]- 391.95976 186.9
[M+NH4]+ 411.00086 192.6
[M+K]+ 431.93020 178.2
[M+H-H2O]+ 375.96430 174.7
[M+HCOO]- 437.96524 193.1
[M+CH3COO]- 451.98089 214.6
[M+Na-2H]- 413.94171 178.3
[M]+ 392.96649 200.8
[M]- 392.96759 200.8
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.