CID 57544

2,3-bis(sulfanyl)propyl butanoate

Structural Information

Molecular Formula
C7H14O2S2
SMILES
CCCC(=O)OCC(CS)S
InChI
InChI=1S/C7H14O2S2/c1-2-3-7(8)9-4-6(11)5-10/h6,10-11H,2-5H2,1H3
InChIKey
DJEMELITJSDQEV-UHFFFAOYSA-N
Compound name
2,3-bis(sulfanyl)propyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

194.04352 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05080 140.3
[M+Na]+ 217.03274 146.4
[M-H]- 193.03624 140.3
[M+NH4]+ 212.07734 160.3
[M+K]+ 233.00668 144.4
[M+H-H2O]+ 177.04078 134.9
[M+HCOO]- 239.04172 150.8
[M+CH3COO]- 253.05737 183.0
[M+Na-2H]- 215.01819 138.8
[M]+ 194.04297 145.4
[M]- 194.04407 145.4
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