CID 82541

Einecs 233-691-4

Structural Information

Molecular Formula
C14H24O6S3
SMILES
CC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI
InChI=1S/C14H24O6S3/c1-14(8-18-11(15)2-5-21,9-19-12(16)3-6-22)10-20-13(17)4-7-23/h21-23H,2-10H2,1H3
InChIKey
NNLQLBLYOHQHCV-UHFFFAOYSA-N
Compound name
[2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

811
Patents

384.07352 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.08080 188.4
[M+Na]+ 407.06274 190.1
[M-H]- 383.06624 185.7
[M+NH4]+ 402.10734 199.5
[M+K]+ 423.03668 185.6
[M+H-H2O]+ 367.07078 181.1
[M+HCOO]- 429.07172 189.5
[M+CH3COO]- 443.08737 213.7
[M+Na-2H]- 405.04819 184.7
[M]+ 384.07297 197.5
[M]- 384.07407 197.5
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