CID 9504102

2-[4-methyl-2-(methylsulfanyl)-1,3-thiazol-5-yl]acetic acid

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
CC1=C(SC(=N1)SC)CC(=O)O
InChI
InChI=1S/C7H9NO2S2/c1-4-5(3-6(9)10)12-7(8-4)11-2/h3H2,1-2H3,(H,9,10)
InChIKey
GOJQXKIEZOXVJX-UHFFFAOYSA-N
Compound name
2-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

203.00748 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.014756 139.7
[M+Na]+ 225.996698 149.5
[M-H]- 202.000204 141.4
[M+NH4]+ 221.041303 159.7
[M+K]+ 241.970638 145.8
[M+H-H2O]+ 186.004740 134.6
[M+HCOO]- 248.005681 151.4
[M+CH3COO]- 262.021331 180.4
[M+Na-2H]- 223.982146 138.0
[M]+ 203.00693142 143.7
[M]- 203.00802858 143.7
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

patents stripe