CID 12317723

2,2'-[propane-2,2-diylbis(thio)]diacetic acid

Structural Information

Molecular Formula
C7H12O4S2
SMILES
CC(C)(SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C7H12O4S2/c1-7(2,12-3-5(8)9)13-4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
CAYIJDHBFNCNOL-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethylsulfanyl)propan-2-ylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

224.0177 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02498 147.5
[M+Na]+ 247.00692 152.6
[M-H]- 223.01042 144.3
[M+NH4]+ 242.05152 164.3
[M+K]+ 262.98086 149.3
[M+H-H2O]+ 207.01496 142.5
[M+HCOO]- 269.01590 154.2
[M+CH3COO]- 283.03155 181.8
[M+Na-2H]- 244.99237 146.4
[M]+ 224.01715 150.4
[M]- 224.01825 150.4
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