CID 90430

Monobutyl tetrachlorophthalate

Structural Information

Molecular Formula
C12H10Cl4O4
SMILES
CCCCOC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C12H10Cl4O4/c1-2-3-4-20-12(19)6-5(11(17)18)7(13)9(15)10(16)8(6)14/h2-4H2,1H3,(H,17,18)
InChIKey
WKYMTJULVAGWJM-UHFFFAOYSA-N
Compound name
2-butoxycarbonyl-3,4,5,6-tetrachlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

357.93332 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.94060 170.9
[M+Na]+ 380.92254 184.0
[M+NH4]+ 375.96714 176.9
[M+K]+ 396.89648 177.5
[M-H]- 356.92604 170.1
[M+Na-2H]- 378.90799 174.0
[M]+ 357.93277 173.5
[M]- 357.93387 173.5
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

patents stripe