CID 5468705

Nsc674713

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
CC1=CC2=C(C=C1)OCC/C(=N/NC3=CC=C(C=C3)Cl)/C2=O
InChI
InChI=1S/C17H15ClN2O2/c1-11-2-7-16-14(10-11)17(21)15(8-9-22-16)20-19-13-5-3-12(18)4-6-13/h2-7,10,19H,8-9H2,1H3/b20-15-
InChIKey
MCFYEZLDJMSGHM-HKWRFOASSA-N
Compound name
(4Z)-4-[(4-chlorophenyl)hydrazinylidene]-7-methyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0822 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08948 172.9
[M+Na]+ 337.07142 180.8
[M-H]- 313.07492 183.1
[M+NH4]+ 332.11602 187.6
[M+K]+ 353.04536 181.3
[M+H-H2O]+ 297.07946 166.0
[M+HCOO]- 359.08040 191.6
[M+CH3COO]- 373.09605 184.5
[M+Na-2H]- 335.05687 178.4
[M]+ 314.08165 172.1
[M]- 314.08275 172.1
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

No patent data available for this compound.