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

44
Patents

281.14157 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14885 163.5
[M+Na]+ 304.13079 169.6
[M-H]- 280.13429 169.4
[M+NH4]+ 299.17539 178.8
[M+K]+ 320.10473 169.6
[M+H-H2O]+ 264.13883 158.4
[M+HCOO]- 326.13977 182.1
[M+CH3COO]- 340.15542 174.4
[M+Na-2H]- 302.11624 170.5
[M]+ 281.14102 161.1
[M]- 281.14212 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