CID 3025605

Propanedioic acid, (5-nitro-3-thienyl)-

Structural Information

Molecular Formula
C7H5NO6S
SMILES
C1=C(SC=C1C(C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H5NO6S/c9-6(10)5(7(11)12)3-1-4(8(13)14)15-2-3/h1-2,5H,(H,9,10)(H,11,12)
InChIKey
JDLQLJDEOAKSCD-UHFFFAOYSA-N
Compound name
2-(5-nitrothiophen-3-yl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

230.98376 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.99104 145.0
[M+Na]+ 253.97298 150.6
[M-H]- 229.97648 146.3
[M+NH4]+ 249.01758 162.1
[M+K]+ 269.94692 145.0
[M+H-H2O]+ 213.98102 144.3
[M+HCOO]- 275.98196 161.6
[M+CH3COO]- 289.99761 174.7
[M+Na-2H]- 251.95843 146.0
[M]+ 230.98321 144.1
[M]- 230.98431 144.1
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