CID 2777631

Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride

Structural Information

Molecular Formula
C8H9NO4S
SMILES
COC(=O)C1=C(SC=C1N)C(=O)OC
InChI
InChI=1S/C8H9NO4S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h3H,9H2,1-2H3
InChIKey
XQPDCUCAKYNVAO-UHFFFAOYSA-N
Compound name
dimethyl 4-aminothiophene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

215.02522 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 144.7
[M+Na]+ 238.01444 153.2
[M-H]- 214.01794 148.8
[M+NH4]+ 233.05904 165.3
[M+K]+ 253.98838 152.1
[M+H-H2O]+ 198.02248 139.2
[M+HCOO]- 260.02342 164.5
[M+CH3COO]- 274.03907 185.5
[M+Na-2H]- 235.99989 143.9
[M]+ 215.02467 149.1
[M]- 215.02577 149.1
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