CID 3057192

Sodium 4-tert-butylcyclohexyl tetrachlorophthalate

Structural Information

Molecular Formula
C18H20Cl4O4
SMILES
CC(C)(C)C1CCC(CC1)OC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H20Cl4O4/c1-18(2,3)8-4-6-9(7-5-8)26-17(25)11-10(16(23)24)12(19)14(21)15(22)13(11)20/h8-9H,4-7H2,1-3H3,(H,23,24)
InChIKey
CMCLRONZQFVOBC-UHFFFAOYSA-N
Compound name
2-(4-tert-butylcyclohexyl)oxycarbonyl-3,4,5,6-tetrachlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.01157 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.01885 188.7
[M+Na]+ 463.00079 196.5
[M-H]- 439.00429 191.4
[M+NH4]+ 458.04539 199.9
[M+K]+ 478.97473 191.0
[M+H-H2O]+ 423.00883 186.0
[M+HCOO]- 485.00977 184.2
[M+CH3COO]- 499.02542 224.2
[M+Na-2H]- 460.98624 183.8
[M]+ 440.01102 191.5
[M]- 440.01212 191.5
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.