CID 3038748

4-(8-methoxydibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C22H26N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H26N2O2S/c1-26-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,15-16,25H,4,9-14H2,1H3
InChIKey
HARCLZXQGDYHLZ-UHFFFAOYSA-N
Compound name
3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.1715 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17878 191.9
[M+Na]+ 405.16072 196.6
[M-H]- 381.16422 196.2
[M+NH4]+ 400.20532 202.1
[M+K]+ 421.13466 194.5
[M+H-H2O]+ 365.16876 183.3
[M+HCOO]- 427.16970 200.1
[M+CH3COO]- 441.18535 199.1
[M+Na-2H]- 403.14617 192.9
[M]+ 382.17095 189.6
[M]- 382.17205 189.6
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

patents stripe