CID 33695950

2417367-96-3

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1[C@H](NCC2=C1SC=C2)C(=O)O
InChI
InChI=1S/C8H9NO2S/c10-8(11)6-3-7-5(4-9-6)1-2-12-7/h1-2,6,9H,3-4H2,(H,10,11)/t6-/m0/s1
InChIKey
FNGWISQXDVSNIG-LURJTMIESA-N
Compound name
(6S)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

183.0354 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.6
[M+Na]+ 206.024618 144.2
[M-H]- 182.028124 137.1
[M+NH4]+ 201.069223 157.2
[M+K]+ 221.998558 140.8
[M+H-H2O]+ 166.032660 131.8
[M+HCOO]- 228.033601 149.6
[M+CH3COO]- 242.049251 172.9
[M+Na-2H]- 204.010066 138.4
[M]+ 183.03485142 134.3
[M]- 183.03594858 134.3
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