CID 16073857

Schembl6695747

Structural Information

Molecular Formula
C24H23ClN2O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H23ClN2O3/c1-24(2,3)27-15-20(23(30)26-14-17-6-9-18(25)10-7-17)22(29)19-13-16(5-4-12-28)8-11-21(19)27/h6-11,13,15,28H,12,14H2,1-3H3,(H,26,30)
InChIKey
DOKDBHHYJUPFIB-UHFFFAOYSA-N
Compound name
1-tert-butyl-N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

422.1397 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14698 209.8
[M+Na]+ 445.12892 220.6
[M-H]- 421.13242 212.1
[M+NH4]+ 440.17352 218.5
[M+K]+ 461.10286 210.5
[M+H-H2O]+ 405.13696 195.7
[M+HCOO]- 467.13790 217.2
[M+CH3COO]- 481.15355 229.4
[M+Na-2H]- 443.11437 209.4
[M]+ 422.13915 207.6
[M]- 422.14025 207.6
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

patents stripe