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

100
Patents

237.00958 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.01686 147.6
[M+Na]+ 259.99880 156.9
[M-H]- 236.00230 153.3
[M+NH4]+ 255.04340 167.9
[M+K]+ 275.97274 150.4
[M+H-H2O]+ 220.00684 146.7
[M+HCOO]- 282.00778 169.2
[M+CH3COO]- 296.02343 182.1
[M+Na-2H]- 257.98425 153.0
[M]+ 237.00903 151.6
[M]- 237.01013 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