CID 2759774

Methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H8N2O4S
SMILES
COC(=O)C1=C(C2=C(S1)C=CC(=C2)[N+](=O)[O-])N
InChI
InChI=1S/C10H8N2O4S/c1-16-10(13)9-8(11)6-4-5(12(14)15)2-3-7(6)17-9/h2-4H,11H2,1H3
InChIKey
WMZGLTDTPSMOMC-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-nitro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

252.02048 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02776 149.7
[M+Na]+ 275.00970 158.7
[M-H]- 251.01320 155.0
[M+NH4]+ 270.05430 169.0
[M+K]+ 290.98364 151.7
[M+H-H2O]+ 235.01774 148.6
[M+HCOO]- 297.01868 171.5
[M+CH3COO]- 311.03433 187.3
[M+Na-2H]- 272.99515 154.5
[M]+ 252.01993 152.3
[M]- 252.02103 152.3
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