CID 216608

5-(4-methylpiperazino)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin di(hydrogen maleate)

Structural Information

Molecular Formula
C15H21ClN2O
SMILES
CN1CCN(CC1)C2CCCOC3=C2C=CC(=C3)Cl
InChI
InChI=1S/C15H21ClN2O/c1-17-6-8-18(9-7-17)14-3-2-10-19-15-11-12(16)4-5-13(14)15/h4-5,11,14H,2-3,6-10H2,1H3
InChIKey
HVOXSNPHKJJYJA-UHFFFAOYSA-N
Compound name
1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14153 163.2
[M+Na]+ 303.12347 168.8
[M-H]- 279.12697 168.0
[M+NH4]+ 298.16807 176.0
[M+K]+ 319.09741 168.6
[M+H-H2O]+ 263.13151 153.9
[M+HCOO]- 325.13245 171.8
[M+CH3COO]- 339.14810 172.7
[M+Na-2H]- 301.10892 166.3
[M]+ 280.13370 157.3
[M]- 280.13480 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.