CID 5469336

Nsc686474

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC\1=CC2=CC=CC=C2OC(=O)/C1=N/NC3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-12-11-13-7-5-6-10-15(13)21-17(20)16(12)19-18-14-8-3-2-4-9-14/h2-11,18H,1H3/b19-16+
InChIKey
GYEOMIMUADZIAD-KNTRCKAVSA-N
Compound name
(3E)-4-methyl-3-(phenylhydrazinylidene)-1-benzoxepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.10553 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 163.4
[M+Na]+ 301.09475 172.0
[M-H]- 277.09825 174.9
[M+NH4]+ 296.13935 178.6
[M+K]+ 317.06869 173.7
[M+H-H2O]+ 261.10279 156.7
[M+HCOO]- 323.10373 190.4
[M+CH3COO]- 337.11938 176.5
[M+Na-2H]- 299.08020 172.8
[M]+ 278.10498 164.2
[M]- 278.10608 164.2
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.