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 136.4
[M+Na]+ 206.02462 144.4
[M-H]- 182.02812 138.4
[M+NH4]+ 201.06922 157.7
[M+K]+ 221.99856 141.9
[M+H-H2O]+ 166.03266 131.3
[M+HCOO]- 228.03360 150.9
[M+CH3COO]- 242.04925 175.4
[M+Na-2H]- 204.01007 138.6
[M]+ 183.03485 135.9
[M]- 183.03595 135.9
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