CID 1489057

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

Structural Information

Molecular Formula
C10H7NO4S
SMILES
COC(=O)C1=CC2=C(S1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO4S/c1-15-10(12)9-5-6-4-7(11(13)14)2-3-8(6)16-9/h2-5H,1H3
InChIKey
OSVZEJHBIFIMJF-UHFFFAOYSA-N
Compound name
methyl 5-nitro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

237.00958 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.016856 147.6
[M+Na]+ 259.998798 156.9
[M-H]- 236.002304 153.3
[M+NH4]+ 255.043403 167.9
[M+K]+ 275.972738 150.4
[M+H-H2O]+ 220.006840 146.7
[M+HCOO]- 282.007781 169.2
[M+CH3COO]- 296.023431 182.1
[M+Na-2H]- 257.984246 153.0
[M]+ 237.00903142 151.6
[M]- 237.01012858 151.6
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

patents stripe