CID 207296

Brn 0629609

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O2S/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/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
QLLPMKXGTXHYPG-UHFFFAOYSA-N
Compound name
3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

384.18716 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 192.3
[M+Na]+ 407.17638 196.0
[M-H]- 383.17988 196.1
[M+NH4]+ 402.22098 202.3
[M+K]+ 423.15032 194.0
[M+H-H2O]+ 367.18442 183.6
[M+HCOO]- 429.18536 199.1
[M+CH3COO]- 443.20101 199.0
[M+Na-2H]- 405.16183 192.4
[M]+ 384.18661 188.7
[M]- 384.18771 188.7
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

patents stripe