CID 107111

Einecs 268-495-8

Structural Information

Molecular Formula
C21H32O4S2
SMILES
CCCCC(CC)COC(=O)CCSC(C1=CC=CC=C1)SCCC(=O)O
InChI
InChI=1S/C21H32O4S2/c1-3-5-9-17(4-2)16-25-20(24)13-15-27-21(26-14-12-19(22)23)18-10-7-6-8-11-18/h6-8,10-11,17,21H,3-5,9,12-16H2,1-2H3,(H,22,23)
InChIKey
UTNCBRGYRRXBLM-UHFFFAOYSA-N
Compound name
3-[[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-phenylmethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1742 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18148 199.9
[M+Na]+ 435.16342 200.2
[M-H]- 411.16692 199.2
[M+NH4]+ 430.20802 209.6
[M+K]+ 451.13736 194.9
[M+H-H2O]+ 395.17146 191.8
[M+HCOO]- 457.17240 205.0
[M+CH3COO]- 471.18805 221.0
[M+Na-2H]- 433.14887 193.4
[M]+ 412.17365 206.7
[M]- 412.17475 206.7
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

No patent data available for this compound.