CID 1489057

Methyl 5-nitrobenzo[b]thiophene-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

98
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 145.2
[M+Na]+ 259.99880 158.1
[M+NH4]+ 255.04340 153.8
[M+K]+ 275.97274 155.0
[M-H]- 236.00230 148.2
[M+Na-2H]- 257.98425 150.5
[M]+ 237.00903 148.2
[M]- 237.01013 148.2
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