CID 106126

2-mercaptoethyl isooctyl phthalate

Structural Information

Molecular Formula
C18H26O4S
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCS
InChI
InChI=1S/C18H26O4S/c1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23/h5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3
InChIKey
KWNLPAQLPZUUKG-UHFFFAOYSA-N
Compound name
1-O-(6-methylheptyl) 2-O-(2-sulfanylethyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

338.15518 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.16246 182.6
[M+Na]+ 361.14440 186.5
[M-H]- 337.14790 185.1
[M+NH4]+ 356.18900 196.6
[M+K]+ 377.11834 183.8
[M+H-H2O]+ 321.15244 175.0
[M+HCOO]- 383.15338 197.1
[M+CH3COO]- 397.16903 210.6
[M+Na-2H]- 359.12985 179.2
[M]+ 338.15463 190.6
[M]- 338.15573 190.6
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.