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]+ 218.03040 144.5
[M+Na]+ 240.01234 153.2
[M-H]- 216.01584 145.7
[M+NH4]+ 235.05694 163.8
[M+K]+ 255.98628 149.3
[M+H-H2O]+ 200.02038 139.0
[M+HCOO]- 262.02132 156.0
[M+CH3COO]- 276.03697 182.2
[M+Na-2H]- 237.99779 143.0
[M]+ 217.02257 148.5
[M]- 217.02367 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.