CID 5468706

Nsc674714

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CC1=CC2=C(C=C1)OCC/C(=N/NC3=CC=C(C=C3)OC)/C2=O
InChI
InChI=1S/C18H18N2O3/c1-12-3-8-17-15(11-12)18(21)16(9-10-23-17)20-19-13-4-6-14(22-2)7-5-13/h3-8,11,19H,9-10H2,1-2H3/b20-16-
InChIKey
DEPNCMKAEOZOOB-SILNSSARSA-N
Compound name
(4Z)-4-[(4-methoxyphenyl)hydrazinylidene]-7-methyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 171.8
[M+Na]+ 333.120958 177.6
[M-H]- 309.124464 182.3
[M+NH4]+ 328.165563 185.6
[M+K]+ 349.094898 180.2
[M+H-H2O]+ 293.129000 164.5
[M+HCOO]- 355.129941 194.5
[M+CH3COO]- 369.145591 213.5
[M+Na-2H]- 331.106406 177.4
[M]+ 310.13119142 170.5
[M]- 310.13228858 170.5
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

No patent data available for this compound.