CID 5353833

Demethyldoxepin

Structural Information

Molecular Formula
C18H19NO
SMILES
CNCC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31
InChI
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
InChIKey
HVKCEFHNSNZIHO-YBEGLDIGSA-N
Compound name
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

51
References

644
Patents

265.14667 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.15395 159.8
[M+Na]+ 288.13589 165.6
[M-H]- 264.13939 166.5
[M+NH4]+ 283.18049 176.1
[M+K]+ 304.10983 165.3
[M+H-H2O]+ 248.14393 154.5
[M+HCOO]- 310.14487 179.7
[M+CH3COO]- 324.16052 171.1
[M+Na-2H]- 286.12134 167.7
[M]+ 265.14612 157.3
[M]- 265.14722 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe