CID 474810

Chembl108073

Structural Information

Molecular Formula
C16H12FNO4S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=C(OC2=O)C3=CC=C(C=C3)F)N
InChI
InChI=1S/C16H12FNO4S/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
MDAKBGXVWFBROV-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-fluorophenyl)-4-oxothieno[3,2-c]pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.04712 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05440 172.7
[M+Na]+ 356.03634 184.6
[M-H]- 332.03984 181.1
[M+NH4]+ 351.08094 188.7
[M+K]+ 372.01028 180.8
[M+H-H2O]+ 316.04438 165.4
[M+HCOO]- 378.04532 192.0
[M+CH3COO]- 392.06097 209.1
[M+Na-2H]- 354.02179 173.8
[M]+ 333.04657 179.5
[M]- 333.04767 179.5
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.