CID 1907696

355433-32-8

Structural Information

Molecular Formula
C31H30ClNO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C31H30ClNO3/c1-2-3-4-5-6-9-22-12-14-23(15-13-22)29-20-27(26-10-7-8-11-28(26)33-29)31(35)36-21-30(34)24-16-18-25(32)19-17-24/h7-8,10-20H,2-6,9,21H2,1H3
InChIKey
YORQNIOECHDDOD-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-heptylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1914 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19868 226.0
[M+Na]+ 522.18062 231.3
[M-H]- 498.18412 233.5
[M+NH4]+ 517.22522 232.3
[M+K]+ 538.15456 222.9
[M+H-H2O]+ 482.18866 213.7
[M+HCOO]- 544.18960 238.0
[M+CH3COO]- 558.20525 241.9
[M+Na-2H]- 520.16607 224.5
[M]+ 499.19085 232.2
[M]- 499.19195 232.2
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.