CID 3069421

2-(4-methylpiperazinomethyl)-5-chlorodibenz(2,3:6,7)-3a,12b-dihydrooxepin(4,5-d)-1,3-dioxolane

Structural Information

Molecular Formula
C21H23ClN2O3
SMILES
CN1CCN(CC1)CC2OC3C(O2)C4=C(C=CC(=C4)Cl)OC5=CC=CC=C35
InChI
InChI=1S/C21H23ClN2O3/c1-23-8-10-24(11-9-23)13-19-26-20-15-4-2-3-5-17(15)25-18-7-6-14(22)12-16(18)21(20)27-19/h2-7,12,19-21H,8-11,13H2,1H3
InChIKey
BRPBKNIIRNXMOQ-UHFFFAOYSA-N
Compound name
1-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1397 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14698 190.6
[M+Na]+ 409.12892 198.8
[M-H]- 385.13242 199.0
[M+NH4]+ 404.17352 200.7
[M+K]+ 425.10286 198.1
[M+H-H2O]+ 369.13696 181.8
[M+HCOO]- 431.13790 196.1
[M+CH3COO]- 445.15355 199.5
[M+Na-2H]- 407.11437 191.9
[M]+ 386.13915 189.8
[M]- 386.14025 189.8
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.