CID 79856543

Lithium(1+) 4,4-dimethyl-4h,5h,6h-cyclopenta[d][1,3]thiazole-2-carboxylate

Structural Information

Molecular Formula
C9H11NO2S
SMILES
CC1(CCC2=C1N=C(S2)C(=O)O)C
InChI
InChI=1S/C9H11NO2S/c1-9(2)4-3-5-6(9)10-7(13-5)8(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKey
IYIGEKREJSBKLA-UHFFFAOYSA-N
Compound name
4,4-dimethyl-5,6-dihydrocyclopenta[d][1,3]thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.058336 141.7
[M+Na]+ 220.040278 152.1
[M-H]- 196.043784 144.7
[M+NH4]+ 215.084883 166.8
[M+K]+ 236.014218 149.8
[M+H-H2O]+ 180.048320 138.3
[M+HCOO]- 242.049261 158.0
[M+CH3COO]- 256.064911 179.2
[M+Na-2H]- 218.025726 142.7
[M]+ 197.05051142 144.7
[M]- 197.05160858 144.7
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

No patent data available for this compound.