CID 3057193

1-phenyl-1-amyl hydrogen tetrachlorophthalate

Structural Information

Molecular Formula
C19H16Cl4O4
SMILES
CCCCC(C1=CC=CC=C1)OC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H16Cl4O4/c1-2-3-9-11(10-7-5-4-6-8-10)27-19(26)13-12(18(24)25)14(20)16(22)17(23)15(13)21/h4-8,11H,2-3,9H2,1H3,(H,24,25)
InChIKey
ITJBIZVACKITLW-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.98026 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.98754 187.6
[M+Na]+ 470.96948 196.3
[M-H]- 446.97298 190.4
[M+NH4]+ 466.01408 198.1
[M+K]+ 486.94342 190.0
[M+H-H2O]+ 430.97752 183.8
[M+HCOO]- 492.97846 187.3
[M+CH3COO]- 506.99411 225.6
[M+Na-2H]- 468.95493 183.4
[M]+ 447.97971 194.5
[M]- 447.98081 194.5
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.