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]+ 286.02992 158.7
[M+Na]+ 308.01186 171.3
[M-H]- 284.01536 162.2
[M+NH4]+ 303.05646 177.9
[M+K]+ 323.98580 165.5
[M+H-H2O]+ 268.01990 154.3
[M+HCOO]- 330.02084 171.8
[M+CH3COO]- 344.03649 194.4
[M+Na-2H]- 305.99731 159.4
[M]+ 285.02209 167.4
[M]- 285.02319 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.