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]+ 225.069226 154.1
[M+Na]+ 247.051168 164.8
[M-H]- 223.054674 158.1
[M+NH4]+ 242.095773 172.7
[M+K]+ 263.025108 162.2
[M+H-H2O]+ 207.059210 141.9
[M+HCOO]- 269.060151 170.1
[M+CH3COO]- 283.075801 201.7
[M+Na-2H]- 245.036616 152.6
[M]+ 224.06140142 152.7
[M]- 224.06249858 152.7
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.