CID 4362579

Sodium 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1CCC2=C(C1)N=C(S2)C(=O)O
InChI
InChI=1S/C8H9NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H2,(H,10,11)
InChIKey
URJVHPYSDFTUKA-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

183.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 136.7
[M+Na]+ 206.02462 146.7
[M+NH4]+ 201.06922 145.5
[M+K]+ 221.99856 141.4
[M-H]- 182.02812 137.3
[M+Na-2H]- 204.01007 140.0
[M]+ 183.03485 138.5
[M]- 183.03595 138.5
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