CID 383363

Ethyl 2-amino-3-cyano-4-methyl-5,6-dihydrocyclopenta[b]thiophene-4-carboxylate

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CCOC(=O)C1(CCC2=C1C(=C(S2)N)C#N)C
InChI
InChI=1S/C12H14N2O2S/c1-3-16-11(15)12(2)5-4-8-9(12)7(6-13)10(14)17-8/h3-5,14H2,1-2H3
InChIKey
ITJDYMOUDAANMI-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-cyano-4-methyl-5,6-dihydrocyclopenta[b]thiophene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.0776 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 163.3
[M+Na]+ 273.06682 175.4
[M-H]- 249.07032 168.2
[M+NH4]+ 268.11142 185.5
[M+K]+ 289.04076 170.4
[M+H-H2O]+ 233.07486 153.0
[M+HCOO]- 295.07580 178.3
[M+CH3COO]- 309.09145 204.9
[M+Na-2H]- 271.05227 162.7
[M]+ 250.07705 161.9
[M]- 250.07815 161.9
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

patents stripe