CID 56843452

Einecs 248-465-0

Structural Information

Molecular Formula
C21H23NO3
SMILES
CN(C)CCCC1(C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34)O
InChI
InChI=1S/C21H23NO3/c1-22(2)13-7-12-21(23)17-9-4-6-11-19(17)24-14-16-15-8-3-5-10-18(15)25-20(16)21/h3-6,8-11,23H,7,12-14H2,1-2H3
InChIKey
APUUXJMNFYPFOE-UHFFFAOYSA-N
Compound name
6-[3-(dimethylamino)propyl]-12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 179.8
[M+Na]+ 360.15702 187.9
[M-H]- 336.16052 189.1
[M+NH4]+ 355.20162 196.8
[M+K]+ 376.13096 188.5
[M+H-H2O]+ 320.16506 174.6
[M+HCOO]- 382.16600 198.6
[M+CH3COO]- 396.18165 191.3
[M+Na-2H]- 358.14247 186.7
[M]+ 337.16725 183.2
[M]- 337.16835 183.2
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

No patent data available for this compound.