CID 5277007

Schembl1043777

Structural Information

Molecular Formula
C23H21Cl2NO3
SMILES
C1CCC(C1)CN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C23H21Cl2NO3/c24-19-7-3-6-16(21(19)25)10-15-8-9-20-17(11-15)22(27)18(23(28)29)13-26(20)12-14-4-1-2-5-14/h3,6-9,11,13-14H,1-2,4-5,10,12H2,(H,28,29)
InChIKey
YBAGARQGEDUBJI-UHFFFAOYSA-N
Compound name
1-(cyclopentylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

429.08984 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09712 200.7
[M+Na]+ 452.07906 209.8
[M-H]- 428.08256 208.1
[M+NH4]+ 447.12366 212.7
[M+K]+ 468.05300 201.2
[M+H-H2O]+ 412.08710 192.5
[M+HCOO]- 474.08804 208.2
[M+CH3COO]- 488.10369 209.5
[M+Na-2H]- 450.06451 197.4
[M]+ 429.08929 204.0
[M]- 429.09039 204.0
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