CID 5745450

1-benzoxepin-5(2h)-one, 3,4-dihydro-7-methoxy-, o-(3-(dimethylamino)propyl)oxime, ethanedioate (2:1)

Structural Information

Molecular Formula
C16H24N2O3
SMILES
CN(C)CCCO/N=C/1\CCCOC2=C1C=C(C=C2)OC
InChI
InChI=1S/C16H24N2O3/c1-18(2)9-5-11-21-17-15-6-4-10-20-16-8-7-13(19-3)12-14(15)16/h7-8,12H,4-6,9-11H2,1-3H3/b17-15+
InChIKey
CJMOPHWISXMYQZ-BMRADRMJSA-N
Compound name
3-[(E)-(7-methoxy-3,4-dihydro-2H-1-benzoxepin-5-ylidene)amino]oxy-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.17868 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.185956 166.1
[M+Na]+ 315.167898 169.4
[M-H]- 291.171404 174.1
[M+NH4]+ 310.212503 181.1
[M+K]+ 331.141838 174.4
[M+H-H2O]+ 275.175940 159.0
[M+HCOO]- 337.176881 188.5
[M+CH3COO]- 351.192531 213.2
[M+Na-2H]- 313.153346 171.4
[M]+ 292.17813142 167.6
[M]- 292.17922858 167.6
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.