CID 474814

Chembl107175

Structural Information

Molecular Formula
C16H12N2O6S
SMILES
CCOC(=O)C1=C(C2=C(S1)C=C(OC2=O)C3=CC=C(C=C3)[N+](=O)[O-])N
InChI
InChI=1S/C16H12N2O6S/c1-2-23-16(20)14-13(17)12-11(25-14)7-10(24-15(12)19)8-3-5-9(6-4-8)18(21)22/h3-7H,2,17H2,1H3
InChIKey
ZPWAMRAWYYYTNB-UHFFFAOYSA-N
Compound name
ethyl 3-amino-6-(4-nitrophenyl)-4-oxothieno[3,2-c]pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04888 179.4
[M+Na]+ 383.03082 188.0
[M-H]- 359.03432 188.6
[M+NH4]+ 378.07542 192.5
[M+K]+ 399.00476 181.0
[M+H-H2O]+ 343.03886 176.5
[M+HCOO]- 405.03980 200.1
[M+CH3COO]- 419.05545 207.7
[M+Na-2H]- 381.01627 183.6
[M]+ 360.04105 184.7
[M]- 360.04215 184.7
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.