CID 16227320

923229-48-5

Structural Information

Molecular Formula
C12H12ClNO3S
SMILES
CCOC(=O)C1=C(C2=C(S1)NC(=O)C=C2CCl)C
InChI
InChI=1S/C12H12ClNO3S/c1-3-17-12(16)10-6(2)9-7(5-13)4-8(15)14-11(9)18-10/h4H,3,5H2,1-2H3,(H,14,15)
InChIKey
NHTHHQGYRVVXKD-UHFFFAOYSA-N
Compound name
ethyl 4-(chloromethyl)-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.02264 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.029916 158.7
[M+Na]+ 308.011858 171.3
[M-H]- 284.015364 162.2
[M+NH4]+ 303.056463 177.9
[M+K]+ 323.985798 165.5
[M+H-H2O]+ 268.019900 154.3
[M+HCOO]- 330.020841 171.8
[M+CH3COO]- 344.036491 194.4
[M+Na-2H]- 305.997306 159.4
[M]+ 285.02209142 167.4
[M]- 285.02318858 167.4
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.