CID 37739

1-benzoxepin-5-ol, 2,3,4,5-tetrahydro-8-chloro-5-(3-(dimethylamino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C15H22ClNO2
SMILES
CN(C)CCCC1(CCCOC2=C1C=CC(=C2)Cl)O
InChI
InChI=1S/C15H22ClNO2/c1-17(2)9-3-7-15(18)8-4-10-19-14-11-12(16)5-6-13(14)15/h5-6,11,18H,3-4,7-10H2,1-2H3
InChIKey
RFSCKIVPZYGSDL-UHFFFAOYSA-N
Compound name
8-chloro-5-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1339 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.14118 161.6
[M+Na]+ 306.12312 167.5
[M-H]- 282.12662 167.1
[M+NH4]+ 301.16772 179.0
[M+K]+ 322.09706 168.8
[M+H-H2O]+ 266.13116 156.4
[M+HCOO]- 328.13210 175.9
[M+CH3COO]- 342.14775 203.3
[M+Na-2H]- 304.10857 166.8
[M]+ 283.13335 161.5
[M]- 283.13445 161.5
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

No patent data available for this compound.