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

11
Patents

371.12698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.134256 198.1
[M+Na]+ 394.116198 208.4
[M-H]- 370.119704 199.7
[M+NH4]+ 389.160803 204.6
[M+K]+ 410.090138 199.3
[M+H-H2O]+ 354.124240 181.0
[M+HCOO]- 416.125181 205.7
[M+CH3COO]- 430.140831 234.7
[M+Na-2H]- 392.101646 196.1
[M]+ 371.12643142 189.7
[M]- 371.12752858 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