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

2
Patents

198.99393 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.001206 140.2
[M+Na]+ 221.983148 147.6
[M-H]- 197.986654 143.0
[M+NH4]+ 217.027753 159.9
[M+K]+ 237.957088 140.8
[M+H-H2O]+ 181.991190 139.5
[M+HCOO]- 243.992131 160.0
[M+CH3COO]- 258.007781 170.9
[M+Na-2H]- 219.968596 142.9
[M]+ 198.99338142 139.6
[M]- 198.99447858 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