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]+ 311.13902 171.8
[M+Na]+ 333.12096 177.6
[M-H]- 309.12446 182.3
[M+NH4]+ 328.16556 185.6
[M+K]+ 349.09490 180.2
[M+H-H2O]+ 293.12900 164.5
[M+HCOO]- 355.12994 194.5
[M+CH3COO]- 369.14559 213.5
[M+Na-2H]- 331.10641 177.4
[M]+ 310.13119 170.5
[M]- 310.13229 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.