CID 5383657

50868-70-7

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 140.2
[M+Na]+ 221.98315 147.6
[M-H]- 197.98665 143.0
[M+NH4]+ 217.02775 159.9
[M+K]+ 237.95709 140.8
[M+H-H2O]+ 181.99119 139.5
[M+HCOO]- 243.99213 160.0
[M+CH3COO]- 258.00778 170.9
[M+Na-2H]- 219.96860 142.9
[M]+ 198.99338 139.6
[M]- 198.99448 139.6
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