CID 213492

1-piperazinepropanol, 4-(10,11-dihydro-8-methyldibenz(b,f)oxepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CC1=CC2=C(C=C1)OC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O2/c1-17-7-8-22-19(15-17)20(16-18-5-2-3-6-21(18)26-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,15,20,25H,4,9-14,16H2,1H3
InChIKey
CQJZXRKHGNPSQT-UHFFFAOYSA-N
Compound name
3-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2151 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 186.7
[M+Na]+ 375.20432 191.0
[M-H]- 351.20782 191.5
[M+NH4]+ 370.24892 196.2
[M+K]+ 391.17826 189.8
[M+H-H2O]+ 335.21236 177.1
[M+HCOO]- 397.21330 197.2
[M+CH3COO]- 411.22895 194.2
[M+Na-2H]- 373.18977 189.2
[M]+ 352.21455 181.4
[M]- 352.21565 181.4
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.