CID 3043241

Piperazineethanol, 4-(2,3-xylyl)-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride

Structural Information

Molecular Formula
C30H31ClN4O2
SMILES
CC1=C(C(=CC=C1)N2CCN(CC2)CCOC(=O)C3=CC=CC=C3NC4=C5C=CC(=CC5=NC=C4)Cl)C
InChI
InChI=1S/C30H31ClN4O2/c1-21-6-5-9-29(22(21)2)35-16-14-34(15-17-35)18-19-37-30(36)25-7-3-4-8-26(25)33-27-12-13-32-28-20-23(31)10-11-24(27)28/h3-13,20H,14-19H2,1-2H3,(H,32,33)
InChIKey
KQBWAFXOSOVIQB-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.21356 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22084 228.9
[M+Na]+ 537.20278 233.6
[M-H]- 513.20628 236.4
[M+NH4]+ 532.24738 231.2
[M+K]+ 553.17672 224.6
[M+H-H2O]+ 497.21082 213.8
[M+HCOO]- 559.21176 236.8
[M+CH3COO]- 573.22741 233.6
[M+Na-2H]- 535.18823 227.9
[M]+ 514.21301 228.8
[M]- 514.21411 228.8
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.