CID 104336

2,3,4,5-tetrachloro-6-[4-(diethylamino)-2-methylbenzoyl]benzoic acid

Structural Information

Molecular Formula
C19H17Cl4NO3
SMILES
CCN(CC)C1=CC(=C(C=C1)C(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O)C
InChI
InChI=1S/C19H17Cl4NO3/c1-4-24(5-2)10-6-7-11(9(3)8-10)18(25)12-13(19(26)27)15(21)17(23)16(22)14(12)20/h6-8H,4-5H2,1-3H3,(H,26,27)
InChIKey
NCXVXMAFSITODE-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-[4-(diethylamino)-2-methylbenzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

446.99625 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.00353 191.4
[M+Na]+ 469.98547 201.2
[M-H]- 445.98897 195.7
[M+NH4]+ 465.03007 202.7
[M+K]+ 485.95941 195.2
[M+H-H2O]+ 429.99351 187.6
[M+HCOO]- 491.99445 193.1
[M+CH3COO]- 506.01010 233.4
[M+Na-2H]- 467.97092 186.2
[M]+ 446.99570 198.8
[M]- 446.99680 198.8
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