CID 90430

Butyl hydrogen 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 163.9
[M+Na]+ 380.92254 174.4
[M-H]- 356.92604 164.3
[M+NH4]+ 375.96714 178.2
[M+K]+ 396.89648 168.7
[M+H-H2O]+ 340.93058 162.4
[M+HCOO]- 402.93152 165.3
[M+CH3COO]- 416.94717 209.8
[M+Na-2H]- 378.90799 161.7
[M]+ 357.93277 170.2
[M]- 357.93387 170.2
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