CID 106043

3,4,5,6-tetrachloro-n-dihexylphthalamic acid

Structural Information

Molecular Formula
C20H27Cl4NO3
SMILES
CCCCCCN(CCCCCC)C(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H27Cl4NO3/c1-3-5-7-9-11-25(12-10-8-6-4-2)19(26)13-14(20(27)28)16(22)18(24)17(23)15(13)21/h3-12H2,1-2H3,(H,27,28)
InChIKey
DOVOIHLVRGFQDQ-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(dihexylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

469.0745 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.08178 202.5
[M+Na]+ 492.06372 209.3
[M-H]- 468.06722 202.7
[M+NH4]+ 487.10832 212.9
[M+K]+ 508.03766 202.5
[M+H-H2O]+ 452.07176 199.1
[M+HCOO]- 514.07270 202.6
[M+CH3COO]- 528.08835 236.8
[M+Na-2H]- 490.04917 195.7
[M]+ 469.07395 210.9
[M]- 469.07505 210.9
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