CID 16073859

Schembl6668420

Structural Information

Molecular Formula
C22H17N3O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H17N3O3/c1-25-14-19(22(28)24-13-17-6-4-16(12-23)5-7-17)21(27)18-11-15(3-2-10-26)8-9-20(18)25/h4-9,11,14,26H,10,13H2,1H3,(H,24,28)
InChIKey
ZIZDLATZUQTILZ-UHFFFAOYSA-N
Compound name
N-[(4-cyanophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

371.12698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13426 198.1
[M+Na]+ 394.11620 208.4
[M-H]- 370.11970 199.7
[M+NH4]+ 389.16080 204.6
[M+K]+ 410.09014 199.3
[M+H-H2O]+ 354.12424 181.0
[M+HCOO]- 416.12518 205.7
[M+CH3COO]- 430.14083 234.7
[M+Na-2H]- 392.10165 196.1
[M]+ 371.12643 189.7
[M]- 371.12753 189.7
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