CID 5383657

3-(5-nitrothiophen-2-yl)acrylic acid

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=C(SC(=C1)[N+](=O)[O-])/C=C/C(=O)O
InChI
InChI=1S/C7H5NO4S/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
InChIKey
IIJCRPJUZLOCIE-DUXPYHPUSA-N
Compound name
(E)-3-(5-nitrothiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

198.99393 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00121 138.9
[M+Na]+ 221.98315 148.6
[M+NH4]+ 217.02775 145.9
[M+K]+ 237.95709 146.9
[M-H]- 197.98665 139.7
[M+Na-2H]- 219.96860 141.8
[M]+ 198.99338 140.5
[M]- 198.99448 140.5
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