CID 474798

3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C9H10N2O2S2
SMILES
CCOC(=O)C1=C(C(=C(S1)SC)C#N)N
InChI
InChI=1S/C9H10N2O2S2/c1-3-13-8(12)7-6(11)5(4-10)9(14-2)15-7/h3,11H2,1-2H3
InChIKey
BMYKQPLSSCCDQS-UHFFFAOYSA-N
Compound name
ethyl 3-amino-4-cyano-5-methylsulfanylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

242.01837 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.025646 159.0
[M+Na]+ 265.007588 170.1
[M-H]- 241.011094 163.3
[M+NH4]+ 260.052193 177.2
[M+K]+ 280.981528 166.9
[M+H-H2O]+ 225.015630 147.2
[M+HCOO]- 287.016571 169.8
[M+CH3COO]- 301.032221 203.1
[M+Na-2H]- 262.993036 156.3
[M]+ 242.01782142 158.2
[M]- 242.01891858 158.2
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