CID 118379

Trimethylolpropane tris(3-mercaptopropionate)

Structural Information

Molecular Formula
C15H26O6S3
SMILES
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI
InChI=1S/C15H26O6S3/c1-2-15(9-19-12(16)3-6-22,10-20-13(17)4-7-23)11-21-14(18)5-8-24/h22-24H,2-11H2,1H3
InChIKey
IMQFZQVZKBIPCQ-UHFFFAOYSA-N
Compound name
2,2-bis(3-sulfanylpropanoyloxymethyl)butyl 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

16801
Patents

398.08914 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09642 192.3
[M+Na]+ 421.07836 193.6
[M-H]- 397.08186 189.4
[M+NH4]+ 416.12296 202.8
[M+K]+ 437.05230 188.9
[M+H-H2O]+ 381.08640 184.8
[M+HCOO]- 443.08734 193.1
[M+CH3COO]- 457.10299 216.5
[M+Na-2H]- 419.06381 188.3
[M]+ 398.08859 201.7
[M]- 398.08969 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe