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]+ 204.01476 140.3
[M+Na]+ 225.99670 149.4
[M-H]- 202.00020 141.7
[M+NH4]+ 221.04130 160.1
[M+K]+ 241.97064 145.7
[M+H-H2O]+ 186.00474 135.0
[M+HCOO]- 248.00568 152.1
[M+CH3COO]- 262.02133 179.3
[M+Na-2H]- 223.98215 139.2
[M]+ 203.00693 143.9
[M]- 203.00803 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.