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

54
Patents

183.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 136.4
[M+Na]+ 206.024618 144.4
[M-H]- 182.028124 138.4
[M+NH4]+ 201.069223 157.7
[M+K]+ 221.998558 141.9
[M+H-H2O]+ 166.032660 131.3
[M+HCOO]- 228.033601 150.9
[M+CH3COO]- 242.049251 175.4
[M+Na-2H]- 204.010066 138.6
[M]+ 183.03485142 135.9
[M]- 183.03594858 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