CID 13052088

3-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula
C8H11NO2S2
SMILES
CC1=NC(=CS1)CSCCC(=O)O
InChI
InChI=1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKey
YGIHQGBOMZTPQT-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.02312 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.030396 144.5
[M+Na]+ 240.012338 153.2
[M-H]- 216.015844 145.7
[M+NH4]+ 235.056943 163.8
[M+K]+ 255.986278 149.3
[M+H-H2O]+ 200.020380 139.0
[M+HCOO]- 262.021321 156.0
[M+CH3COO]- 276.036971 182.2
[M+Na-2H]- 237.997786 143.0
[M]+ 217.02257142 148.5
[M]- 217.02366858 148.5
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.