CID 88943872

3-(tert-butyldisulfanyl)propanoic acid

Structural Information

Molecular Formula
C7H14O2S2
SMILES
CC(C)(C)SSCCC(=O)O
InChI
InChI=1S/C7H14O2S2/c1-7(2,3)11-10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey
QJZORJWRQYWWHU-UHFFFAOYSA-N
Compound name
3-(tert-butyldisulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

194.04352 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05080 141.6
[M+Na]+ 217.03274 147.8
[M-H]- 193.03624 140.2
[M+NH4]+ 212.07734 160.9
[M+K]+ 233.00668 144.8
[M+H-H2O]+ 177.04078 136.8
[M+HCOO]- 239.04172 150.2
[M+CH3COO]- 253.05737 179.8
[M+Na-2H]- 215.01819 141.4
[M]+ 194.04297 144.9
[M]- 194.04407 144.9
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