CID 58157649

1259287-72-3

Structural Information

Molecular Formula
C9H11NO2S
SMILES
COC(=O)C1=CC2=C(S1)CNCC2
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)7-4-6-2-3-10-5-8(6)13-7/h4,10H,2-3,5H2,1H3
InChIKey
ZBFJJGBWKCYVDY-UHFFFAOYSA-N
Compound name
methyl 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

197.05106 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 141.1
[M+Na]+ 220.040278 148.8
[M-H]- 196.043784 142.9
[M+NH4]+ 215.084883 162.0
[M+K]+ 236.014218 146.0
[M+H-H2O]+ 180.048320 135.9
[M+HCOO]- 242.049261 155.3
[M+CH3COO]- 256.064911 177.7
[M+Na-2H]- 218.025726 142.8
[M]+ 197.05051142 140.9
[M]- 197.05160858 140.9
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