CID 89500

Ethyl 2-cyano-2-(3-thienyl)acetate

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CCOC(=O)C(C#N)C1=CSC=C1
InChI
InChI=1S/C9H9NO2S/c1-2-12-9(11)8(5-10)7-3-4-13-6-7/h3-4,6,8H,2H2,1H3
InChIKey
BXETXHHTOKRXCR-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-thiophen-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

195.0354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 148.6
[M+Na]+ 218.024618 158.4
[M-H]- 194.028124 152.7
[M+NH4]+ 213.069223 168.2
[M+K]+ 233.998558 156.3
[M+H-H2O]+ 178.032660 136.4
[M+HCOO]- 240.033601 163.9
[M+CH3COO]- 254.049251 192.9
[M+Na-2H]- 216.010066 148.7
[M]+ 195.03485142 147.1
[M]- 195.03594858 147.1
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