CID 16073905

Schembl6698290

Structural Information

Molecular Formula
C22H21ClN4O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CC(=NO)C3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H21ClN4O3/c1-26-13-19(22(29)24-9-14-2-5-16(23)6-3-14)21(28)18-8-15(4-7-20(18)26)10-27-11-17(12-27)25-30/h2-8,13,30H,9-12H2,1H3,(H,24,29)
InChIKey
RJPWIGCZMMEJTL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-[(3-hydroxyiminoazetidin-1-yl)methyl]-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

424.13022 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13750 200.5
[M+Na]+ 447.11944 207.4
[M-H]- 423.12294 207.6
[M+NH4]+ 442.16404 202.7
[M+K]+ 463.09338 204.0
[M+H-H2O]+ 407.12748 183.7
[M+HCOO]- 469.12842 214.4
[M+CH3COO]- 483.14407 233.7
[M+Na-2H]- 445.10489 201.7
[M]+ 424.12967 211.9
[M]- 424.13077 211.9
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