CID 696310

62309-97-1

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CCOC(=O)/C(=C/C1=CC=CS1)/C#N
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+
InChIKey
RULXBTAXOUSEDI-SOFGYWHQSA-N
Compound name
ethyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

207.0354 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 153.3
[M+Na]+ 230.024618 163.0
[M-H]- 206.028124 157.2
[M+NH4]+ 225.069223 172.4
[M+K]+ 245.998558 160.1
[M+H-H2O]+ 190.032660 140.9
[M+HCOO]- 252.033601 168.4
[M+CH3COO]- 266.049251 194.2
[M+Na-2H]- 228.010066 152.8
[M]+ 207.03485142 151.3
[M]- 207.03594858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe