CID 79566783

Lithium(1+) ion 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylate

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1CCC2=C(C1)SC(=N2)C(=O)O
InChI
InChI=1S/C9H11NO2S/c1-5-2-3-6-7(4-5)13-8(10-6)9(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKey
VJIZTQIGQBCWCE-UHFFFAOYSA-N
Compound name
6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.05106 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 140.6
[M+Na]+ 220.04028 149.0
[M-H]- 196.04378 142.7
[M+NH4]+ 215.08488 161.7
[M+K]+ 236.01422 146.3
[M+H-H2O]+ 180.04832 135.6
[M+HCOO]- 242.04926 154.7
[M+CH3COO]- 256.06491 179.6
[M+Na-2H]- 218.02573 141.6
[M]+ 197.05051 140.8
[M]- 197.05161 140.8
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