CID 3064741

Brn 5540098

Structural Information

Molecular Formula
C10H12N2O2S
SMILES
CCOC(=O)CC1=C(C(=C(S1)N)C#N)C
InChI
InChI=1S/C10H12N2O2S/c1-3-14-9(13)4-8-6(2)7(5-11)10(12)15-8/h3-4,12H2,1-2H3
InChIKey
MBZGSYPMRPOJIA-UHFFFAOYSA-N
Compound name
ethyl 2-(5-amino-4-cyano-3-methylthiophen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06195 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06923 144.7
[M+Na]+ 247.05117 153.5
[M+NH4]+ 242.09577 148.7
[M+K]+ 263.02511 145.9
[M-H]- 223.05467 138.5
[M+Na-2H]- 245.03662 145.6
[M]+ 224.06140 143.5
[M]- 224.06250 143.5
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.