CID 38460

4-phenyl-5-(3-dimethylaminopropyl)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol maleate

Structural Information

Molecular Formula
C21H26ClNO2
SMILES
CN(C)CCCC1(C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3)O
InChI
InChI=1S/C21H26ClNO2/c1-23(2)13-6-12-21(24)18(16-7-4-3-5-8-16)11-14-25-20-15-17(22)9-10-19(20)21/h3-5,7-10,15,18,24H,6,11-14H2,1-2H3
InChIKey
UWXGLCVZTPMATR-UHFFFAOYSA-N
Compound name
8-chloro-5-[3-(dimethylamino)propyl]-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

359.1652 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17248 185.4
[M+Na]+ 382.15442 191.3
[M-H]- 358.15792 193.7
[M+NH4]+ 377.19902 199.7
[M+K]+ 398.12836 191.3
[M+H-H2O]+ 342.16246 178.6
[M+HCOO]- 404.16340 199.2
[M+CH3COO]- 418.17905 195.2
[M+Na-2H]- 380.13987 188.8
[M]+ 359.16465 185.5
[M]- 359.16575 185.5
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