CID 6445737

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

Structural Information

Molecular Formula
C21H24ClNO
SMILES
CN(C)CC/C=C\1/C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C21H24ClNO/c1-23(2)13-6-9-19-18(16-7-4-3-5-8-16)12-14-24-21-15-17(22)10-11-20(19)21/h3-5,7-11,15,18H,6,12-14H2,1-2H3/b19-9-
InChIKey
XYAPPFDQGMDMKG-OCKHKDLRSA-N
Compound name
(3Z)-3-(8-chloro-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.15463 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.16191 182.2
[M+Na]+ 364.14385 188.0
[M-H]- 340.14735 191.4
[M+NH4]+ 359.18845 196.0
[M+K]+ 380.11779 187.5
[M+H-H2O]+ 324.15189 175.3
[M+HCOO]- 386.15283 197.3
[M+CH3COO]- 400.16848 192.4
[M+Na-2H]- 362.12930 184.9
[M]+ 341.15408 181.6
[M]- 341.15518 181.6
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.