CID 53424518

2-cyano-3-thienyl acetate

Structural Information

Molecular Formula
C7H5NO2S
SMILES
CC(=O)OC1=C(SC=C1)C#N
InChI
InChI=1S/C7H5NO2S/c1-5(9)10-6-2-3-11-7(6)4-8/h2-3H,1H3
InChIKey
JIYAKJKFQPYOFE-UHFFFAOYSA-N
Compound name
(2-cyanothiophen-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0041 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 129.5
[M+Na]+ 189.99332 139.8
[M+NH4]+ 185.03792 134.6
[M+K]+ 205.96726 131.8
[M-H]- 165.99682 123.4
[M+Na-2H]- 187.97877 132.1
[M]+ 167.00355 128.7
[M]- 167.00465 128.7
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

No patent data available for this compound.