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

11
Patents

179.0041 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 146.5
[M+Na]+ 201.993318 156.5
[M-H]- 177.996824 149.4
[M+NH4]+ 197.037923 165.9
[M+K]+ 217.967258 153.3
[M+H-H2O]+ 162.001360 134.6
[M+HCOO]- 224.002301 160.8
[M+CH3COO]- 238.017951 187.0
[M+Na-2H]- 199.978766 146.4
[M]+ 179.00355142 142.2
[M]- 179.00464858 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