CID 504921

4-[3,4-dichloro-n-[(7-methoxy-2-naphthyl)methyl]anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C22H17Cl2NO5
SMILES
COC1=CC2=C(C=CC(=C2)CN(C3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C(=O)O)C=C1
InChI
InChI=1S/C22H17Cl2NO5/c1-30-17-6-4-14-3-2-13(8-15(14)9-17)12-25(21(27)11-20(26)22(28)29)16-5-7-18(23)19(24)10-16/h2-10H,11-12H2,1H3,(H,28,29)
InChIKey
HLLCIAVMSSDTHK-UHFFFAOYSA-N
Compound name
4-[3,4-dichloro-N-[(7-methoxynaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04837 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05565 196.0
[M+Na]+ 468.03759 203.5
[M-H]- 444.04109 203.1
[M+NH4]+ 463.08219 207.0
[M+K]+ 484.01153 198.7
[M+H-H2O]+ 428.04563 189.2
[M+HCOO]- 490.04657 206.7
[M+CH3COO]- 504.06222 231.7
[M+Na-2H]- 466.02304 195.7
[M]+ 445.04782 204.4
[M]- 445.04892 204.4
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.