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 154.1
[M+Na]+ 247.05117 164.8
[M-H]- 223.05467 158.1
[M+NH4]+ 242.09577 172.7
[M+K]+ 263.02511 162.2
[M+H-H2O]+ 207.05921 141.9
[M+HCOO]- 269.06015 170.1
[M+CH3COO]- 283.07580 201.7
[M+Na-2H]- 245.03662 152.6
[M]+ 224.06140 152.7
[M]- 224.06250 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.