CID 7131480

446829-98-7

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
CC1=NC(=CS1)CSCC(=O)O
InChI
InChI=1S/C7H9NO2S2/c1-5-8-6(3-12-5)2-11-4-7(9)10/h3H,2,4H2,1H3,(H,9,10)
InChIKey
JIKOHTMQEPJNFC-UHFFFAOYSA-N
Compound name
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

203.00748 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.014756 140.3
[M+Na]+ 225.996698 149.4
[M-H]- 202.000204 141.7
[M+NH4]+ 221.041303 160.1
[M+K]+ 241.970638 145.7
[M+H-H2O]+ 186.004740 135.0
[M+HCOO]- 248.005681 152.1
[M+CH3COO]- 262.021331 179.3
[M+Na-2H]- 223.982146 139.2
[M]+ 203.00693142 143.9
[M]- 203.00802858 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.