CID 213137

4-(8-chloro-10,11-dihydrodibenz(b,f)oxepin-10-yl)-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C21H25ClN2O2
SMILES
C1CN(CCN1CCCO)C2CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2O2/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2
InChIKey
FGIGGLBLQMHVDE-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-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

372.16046 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16774 188.2
[M+Na]+ 395.14968 194.4
[M-H]- 371.15318 192.7
[M+NH4]+ 390.19428 198.0
[M+K]+ 411.12362 192.2
[M+H-H2O]+ 355.15772 178.5
[M+HCOO]- 417.15866 194.8
[M+CH3COO]- 431.17431 195.9
[M+Na-2H]- 393.13513 190.8
[M]+ 372.15991 184.7
[M]- 372.16101 184.7
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.