CID 11740538

Schembl6668589

Structural Information

Molecular Formula
C21H17ClN2O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H17ClN2O3/c1-24-13-18(21(27)23-12-15-4-7-16(22)8-5-15)20(26)17-11-14(3-2-10-25)6-9-19(17)24/h4-9,11,13,25H,10,12H2,1H3,(H,23,27)
InChIKey
MNTDJRIXQBIUHE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

380.09277 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10005 193.7
[M+Na]+ 403.08199 205.5
[M-H]- 379.08549 196.1
[M+NH4]+ 398.12659 203.8
[M+K]+ 419.05593 195.2
[M+H-H2O]+ 363.09003 179.7
[M+HCOO]- 425.09097 203.6
[M+CH3COO]- 439.10662 221.7
[M+Na-2H]- 401.06744 194.2
[M]+ 380.09222 191.2
[M]- 380.09332 191.2
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