CID 5276997

Schembl1042814

Structural Information

Molecular Formula
C20H17Cl2NO4
SMILES
CC(CN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O)O
InChI
InChI=1S/C20H17Cl2NO4/c1-11(24)9-23-10-15(20(26)27)19(25)14-8-12(5-6-17(14)23)7-13-3-2-4-16(21)18(13)22/h2-6,8,10-11,24H,7,9H2,1H3,(H,26,27)
InChIKey
QXOXVPGNNUUUKT-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

405.05347 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06075 186.4
[M+Na]+ 428.04269 196.8
[M-H]- 404.04619 190.3
[M+NH4]+ 423.08729 197.5
[M+K]+ 444.01663 189.6
[M+H-H2O]+ 388.05073 179.8
[M+HCOO]- 450.05167 193.8
[M+CH3COO]- 464.06732 219.1
[M+Na-2H]- 426.02814 186.4
[M]+ 405.05292 192.6
[M]- 405.05402 192.6
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.