CID 51072048

126058-25-1

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CSC=C1C=C(C#N)C(=O)O
InChI
InChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)
InChIKey
ABIFLEDEUPEDJT-UHFFFAOYSA-N
Compound name
2-cyano-3-thiophen-3-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

179.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 146.5
[M+Na]+ 201.99332 156.5
[M-H]- 177.99682 149.4
[M+NH4]+ 197.03792 165.9
[M+K]+ 217.96726 153.3
[M+H-H2O]+ 162.00136 134.6
[M+HCOO]- 224.00230 160.8
[M+CH3COO]- 238.01795 187.0
[M+Na-2H]- 199.97877 146.4
[M]+ 179.00355 142.2
[M]- 179.00465 142.2
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