CID 70700731

2839139-30-7

Structural Information

Molecular Formula
C9H11NO2S
SMILES
COC(=O)C1=CSC2=C1CCNC2
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)7-5-13-8-4-10-3-2-6(7)8/h5,10H,2-4H2,1H3
InChIKey
KXGHYODCZRQBOO-UHFFFAOYSA-N
Compound name
methyl 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

197.05106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.1
[M+Na]+ 220.04028 148.8
[M-H]- 196.04378 142.9
[M+NH4]+ 215.08488 162.0
[M+K]+ 236.01422 146.0
[M+H-H2O]+ 180.04832 135.9
[M+HCOO]- 242.04926 155.3
[M+CH3COO]- 256.06491 177.7
[M+Na-2H]- 218.02573 142.8
[M]+ 197.05051 140.9
[M]- 197.05161 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