CID 137928115

2248322-44-1

Structural Information

Molecular Formula
C9H9NO2S2
SMILES
COC(=O)C1=CC2=C(S1)C=C(S2)CN
InChI
InChI=1S/C9H9NO2S2/c1-12-9(11)8-3-7-6(14-8)2-5(4-10)13-7/h2-3H,4,10H2,1H3
InChIKey
COQGKZIMFNRLMC-UHFFFAOYSA-N
Compound name
methyl 2-(aminomethyl)thieno[3,2-b]thiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.00748 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01476 147.5
[M+Na]+ 249.99670 158.9
[M-H]- 226.00020 153.0
[M+NH4]+ 245.04130 171.2
[M+K]+ 265.97064 155.3
[M+H-H2O]+ 210.00474 143.6
[M+HCOO]- 272.00568 164.0
[M+CH3COO]- 286.02133 187.2
[M+Na-2H]- 247.98215 147.3
[M]+ 227.00693 153.6
[M]- 227.00803 153.6
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.