CID 2818378

Methyl 2-amino-4h,5h,6h-cyclopenta[b]thiophene-3-carboxylate

Structural Information

Molecular Formula
C9H11NO2S
SMILES
COC(=O)C1=C(SC2=C1CCC2)N
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3
InChIKey
XUKGZPUAFGAYHC-UHFFFAOYSA-N
Compound name
methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

197.05106 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 142.9
[M+Na]+ 220.040278 151.9
[M-H]- 196.043784 147.8
[M+NH4]+ 215.084883 167.3
[M+K]+ 236.014218 149.8
[M+H-H2O]+ 180.048320 138.7
[M+HCOO]- 242.049261 162.2
[M+CH3COO]- 256.064911 183.1
[M+Na-2H]- 218.025726 142.6
[M]+ 197.05051142 144.9
[M]- 197.05160858 144.9
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