CID 16073824

Schembl6704400

Structural Information

Molecular Formula
C24H23ClN2O3
SMILES
CCC(C)N1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H23ClN2O3/c1-3-16(2)27-15-21(24(30)26-14-18-6-9-19(25)10-7-18)23(29)20-13-17(5-4-12-28)8-11-22(20)27/h6-11,13,15-16,28H,3,12,14H2,1-2H3,(H,26,30)
InChIKey
YOWAROVEILIBLL-UHFFFAOYSA-N
Compound name
1-butan-2-yl-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

8
Patents

422.1397 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14698 205.6
[M+Na]+ 445.12892 215.8
[M-H]- 421.13242 207.6
[M+NH4]+ 440.17352 214.0
[M+K]+ 461.10286 205.5
[M+H-H2O]+ 405.13696 191.2
[M+HCOO]- 467.13790 213.7
[M+CH3COO]- 481.15355 230.4
[M+Na-2H]- 443.11437 203.7
[M]+ 422.13915 203.4
[M]- 422.14025 203.4
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