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

43
Patents

203.00748 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01476 139.7
[M+Na]+ 225.99670 149.5
[M-H]- 202.00020 141.4
[M+NH4]+ 221.04130 159.7
[M+K]+ 241.97064 145.8
[M+H-H2O]+ 186.00474 134.6
[M+HCOO]- 248.00568 151.4
[M+CH3COO]- 262.02133 180.4
[M+Na-2H]- 223.98215 138.0
[M]+ 203.00693 143.7
[M]- 203.00803 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