CID 5277039

Schembl1046833

Structural Information

Molecular Formula
C20H17Cl2NO5
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CC(CO)O
InChI
InChI=1S/C20H17Cl2NO5/c21-16-3-1-2-12(18(16)22)6-11-4-5-17-14(7-11)19(26)15(20(27)28)9-23(17)8-13(25)10-24/h1-5,7,9,13,24-25H,6,8,10H2,(H,27,28)
InChIKey
IKZKBOGLKXVNPW-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

421.04837 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05565 188.3
[M+Na]+ 444.03759 198.0
[M-H]- 420.04109 190.9
[M+NH4]+ 439.08219 198.0
[M+K]+ 460.01153 191.0
[M+H-H2O]+ 404.04563 182.0
[M+HCOO]- 466.04657 194.5
[M+CH3COO]- 480.06222 219.2
[M+Na-2H]- 442.02304 188.2
[M]+ 421.04782 194.2
[M]- 421.04892 194.2
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