CID 76389

Dibutyl tetrachlorophthalate

Structural Information

Molecular Formula
C16H18Cl4O4
SMILES
CCCCOC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OCCCC
InChI
InChI=1S/C16H18Cl4O4/c1-3-5-7-23-15(21)9-10(16(22)24-8-6-4-2)12(18)14(20)13(19)11(9)17/h3-8H2,1-2H3
InChIKey
CZYWSKLOYGOGRT-UHFFFAOYSA-N
Compound name
dibutyl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

413.9959 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.00318 182.0
[M+Na]+ 436.98512 191.4
[M-H]- 412.98862 183.0
[M+NH4]+ 432.02972 195.0
[M+K]+ 452.95906 185.7
[M+H-H2O]+ 396.99316 179.4
[M+HCOO]- 458.99410 183.5
[M+CH3COO]- 473.00975 222.1
[M+Na-2H]- 434.97057 178.3
[M]+ 413.99535 191.4
[M]- 413.99645 191.4
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