CID 16073842

Schembl6702921

Structural Information

Molecular Formula
C21H19ClN2O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)/C=C/CO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H19ClN2O3/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/h2-9,11,13,25H,10,12H2,1H3,(H,23,27)/b3-2+
InChIKey
HHBOUZJCDYAPGY-NSCUHMNNSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-[(E)-3-hydroxyprop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

382.10843 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11571 189.6
[M+Na]+ 405.09765 198.9
[M-H]- 381.10115 194.8
[M+NH4]+ 400.14225 201.3
[M+K]+ 421.07159 191.0
[M+H-H2O]+ 365.10569 181.1
[M+HCOO]- 427.10663 205.0
[M+CH3COO]- 441.12228 219.1
[M+Na-2H]- 403.08310 192.0
[M]+ 382.10788 193.5
[M]- 382.10898 193.5
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