CID 6433441

Didemethyldoxepin

Structural Information

Molecular Formula
C17H17NO
SMILES
C1C2=CC=CC=C2/C(=C/CCN)/C3=CC=CC=C3O1
InChI
InChI=1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9-
InChIKey
HLUSHBJOSPBFOC-DHDCSXOGSA-N
Compound name
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

49
Patents

251.13101 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13829 155.5
[M+Na]+ 274.12023 161.8
[M-H]- 250.12373 162.0
[M+NH4]+ 269.16483 172.2
[M+K]+ 290.09417 161.5
[M+H-H2O]+ 234.12827 150.5
[M+HCOO]- 296.12921 175.2
[M+CH3COO]- 310.14486 167.1
[M+Na-2H]- 272.10568 163.1
[M]+ 251.13046 151.9
[M]- 251.13156 151.9
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