CID 6436541

Pinoxepin hydrochloride

Structural Information

Molecular Formula
C23H27ClN2O2
SMILES
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3COC4=C2C=C(C=C4)Cl)CCO
InChI
InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6-
InChIKey
RAAHIUIRJUOMAU-MPUCSWFWSA-N
Compound name
2-[4-[(3Z)-3-(2-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

543
Patents

398.17612 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18340 196.5
[M+Na]+ 421.16534 202.2
[M-H]- 397.16884 200.7
[M+NH4]+ 416.20994 205.3
[M+K]+ 437.13928 199.1
[M+H-H2O]+ 381.17338 186.5
[M+HCOO]- 443.17432 202.7
[M+CH3COO]- 457.18997 203.4
[M+Na-2H]- 419.15079 198.1
[M]+ 398.17557 192.9
[M]- 398.17667 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe