CID 315997

2,2'-sulfanediyldipropanoic acid

Structural Information

Molecular Formula
C6H10O4S
SMILES
CC(C(=O)O)SC(C)C(=O)O
InChI
InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKey
XVGDJNZHNCJHIP-UHFFFAOYSA-N
Compound name
2-(1-carboxyethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8512
Patents

178.02998 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.037256 136.7
[M+Na]+ 201.019198 142.1
[M-H]- 177.022704 134.3
[M+NH4]+ 196.063803 155.3
[M+K]+ 216.993138 141.4
[M+H-H2O]+ 161.027240 132.0
[M+HCOO]- 223.028181 149.1
[M+CH3COO]- 237.043831 175.6
[M+Na-2H]- 199.004646 134.8
[M]+ 178.02943142 138.0
[M]- 178.03052858 138.0
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