CID 238939

5-nitro-1-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C9H5NO4S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C=C(S2)C(=O)O
InChI
InChI=1S/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey
ZGSMHACHDULBBY-UHFFFAOYSA-N
Compound name
5-nitro-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

107
Patents

222.99393 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.00121 142.0
[M+Na]+ 245.98315 151.2
[M-H]- 221.98665 146.5
[M+NH4]+ 241.02775 162.1
[M+K]+ 261.95709 144.0
[M+H-H2O]+ 205.99119 141.6
[M+HCOO]- 267.99213 162.4
[M+CH3COO]- 282.00778 177.0
[M+Na-2H]- 243.96860 147.7
[M]+ 222.99338 144.0
[M]- 222.99448 144.0
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