CID 5276988

Schembl1046376

Structural Information

Molecular Formula
C21H19Cl2NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCCCO
InChI
InChI=1S/C21H19Cl2NO4/c22-17-5-3-4-14(19(17)23)10-13-6-7-18-15(11-13)20(26)16(21(27)28)12-24(18)8-1-2-9-25/h3-7,11-12,25H,1-2,8-10H2,(H,27,28)
InChIKey
BGGVHXQHLNVFOK-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

419.06912 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07640 192.2
[M+Na]+ 442.05834 202.5
[M-H]- 418.06184 195.7
[M+NH4]+ 437.10294 202.8
[M+K]+ 458.03228 194.5
[M+H-H2O]+ 402.06638 185.1
[M+HCOO]- 464.06732 200.2
[M+CH3COO]- 478.08297 221.0
[M+Na-2H]- 440.04379 192.6
[M]+ 419.06857 199.1
[M]- 419.06967 199.1
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