CID 59023618

(e)-2-hydroxy-n-desmethyldoxepin

Structural Information

Molecular Formula
C18H19NO2
SMILES
CNCC/C=C/1\C2=CC=CC=C2COC3=C1C=C(C=C3)O
InChI
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7+
InChIKey
LUWRONBNZDYVBL-FRKPEAEDSA-N
Compound name
(11E)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

281.14157 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.148846 163.5
[M+Na]+ 304.130788 169.6
[M-H]- 280.134294 169.4
[M+NH4]+ 299.175393 178.8
[M+K]+ 320.104728 169.6
[M+H-H2O]+ 264.138830 158.4
[M+HCOO]- 326.139771 182.1
[M+CH3COO]- 340.155421 174.4
[M+Na-2H]- 302.116236 170.5
[M]+ 281.14102142 161.1
[M]- 281.14211858 161.1
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

patents stripe