CID 16073845

Schembl6703108

Structural Information

Molecular Formula
C23H19ClN2O3
SMILES
C1CC1N2C=C(C(=O)C3=C2C=CC(=C3)C#CCO)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H19ClN2O3/c24-17-6-3-16(4-7-17)13-25-23(29)20-14-26(18-8-9-18)21-10-5-15(2-1-11-27)12-19(21)22(20)28/h3-7,10,12,14,18,27H,8-9,11,13H2,(H,25,29)
InChIKey
YBCUAYVGELDYIK-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

406.10843 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11571 192.7
[M+Na]+ 429.09765 209.2
[M-H]- 405.10115 199.4
[M+NH4]+ 424.14225 199.4
[M+K]+ 445.07159 195.1
[M+H-H2O]+ 389.10569 181.5
[M+HCOO]- 451.10663 204.6
[M+CH3COO]- 465.12228 201.5
[M+Na-2H]- 427.08310 194.7
[M]+ 406.10788 193.6
[M]- 406.10898 193.6
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