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
1
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 181.5
[M+Na]+ 361.14440 190.5
[M+NH4]+ 356.18900 187.3
[M+K]+ 377.11834 182.9
[M-H]- 337.14790 181.6
[M+Na-2H]- 359.12985 184.0
[M]+ 338.15463 183.0
[M]- 338.15573 183.0
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.