CID 4196309

2-octyl tetrachlorophthalate

Structural Information

Molecular Formula
C16H18Cl4O4
SMILES
CCCCCCC(C)OC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)
InChIKey
IFIKZQZRVSEJIM-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-octan-2-yloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

413.9959 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.00318 179.6
[M+Na]+ 436.98512 188.3
[M-H]- 412.98862 179.5
[M+NH4]+ 432.02972 191.8
[M+K]+ 452.95906 182.3
[M+H-H2O]+ 396.99316 177.7
[M+HCOO]- 458.99410 179.0
[M+CH3COO]- 473.00975 221.3
[M+Na-2H]- 434.97057 174.6
[M]+ 413.99535 187.0
[M]- 413.99645 187.0
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

patents stripe