CID 16073841

Schembl6666967

Structural Information

Molecular Formula
C22H17ClN2O3
SMILES
C=CN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H17ClN2O3/c1-2-25-14-19(22(28)24-13-16-5-8-17(23)9-6-16)21(27)18-12-15(4-3-11-26)7-10-20(18)25/h2,5-10,12,14,26H,1,11,13H2,(H,24,28)
InChIKey
AWKZMZYHIYPJBU-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-ethenyl-6-(3-hydroxyprop-1-ynyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

392.09277 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10005 197.9
[M+Na]+ 415.08199 209.5
[M-H]- 391.08549 200.1
[M+NH4]+ 410.12659 207.4
[M+K]+ 431.05593 198.5
[M+H-H2O]+ 375.09003 183.7
[M+HCOO]- 437.09097 207.6
[M+CH3COO]- 451.10662 223.8
[M+Na-2H]- 413.06744 197.8
[M]+ 392.09222 195.0
[M]- 392.09332 195.0
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