CID 5276991

Schembl1079379

Structural Information

Molecular Formula
C21H20Cl2N2O3
SMILES
CN(C)CCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H20Cl2N2O3/c1-24(2)8-9-25-12-16(21(27)28)20(26)15-11-13(6-7-18(15)25)10-14-4-3-5-17(22)19(14)23/h3-7,11-12H,8-10H2,1-2H3,(H,27,28)
InChIKey
JDJDTXYMZILEJP-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

418.08508 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09236 194.2
[M+Na]+ 441.07430 204.3
[M-H]- 417.07780 200.3
[M+NH4]+ 436.11890 205.8
[M+K]+ 457.04824 197.6
[M+H-H2O]+ 401.08234 186.4
[M+HCOO]- 463.08328 204.9
[M+CH3COO]- 477.09893 229.2
[M+Na-2H]- 439.05975 194.6
[M]+ 418.08453 202.1
[M]- 418.08563 202.1
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