CID 427082

Nsc206571

Structural Information

Molecular Formula
C12H11NO2S
SMILES
C1CN(CC2=C1C3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C12H11NO2S/c14-12(15)13-6-5-9-8-3-1-2-4-10(8)16-11(9)7-13/h1-4H,5-7H2,(H,14,15)
InChIKey
WHVHPGCNJQEWJH-UHFFFAOYSA-N
Compound name
3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 147.5
[M+Na]+ 256.04028 157.3
[M-H]- 232.04378 150.9
[M+NH4]+ 251.08488 168.3
[M+K]+ 272.01422 153.0
[M+H-H2O]+ 216.04832 142.3
[M+HCOO]- 278.04926 162.1
[M+CH3COO]- 292.06491 160.2
[M+Na-2H]- 254.02573 151.3
[M]+ 233.05051 149.2
[M]- 233.05161 149.2
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.