CID 3045797

Vufb-10701

Structural Information

Molecular Formula
C21H23ClN2O2S
SMILES
CN1CCN(CC1)C2=CC3=C(C=C(C=C3)OC)SC4=CC(=C(C=C24)Cl)OC
InChI
InChI=1S/C21H23ClN2O2S/c1-23-6-8-24(9-7-23)18-10-14-4-5-15(25-2)11-20(14)27-21-13-19(26-3)17(22)12-16(18)21/h4-5,10-13H,6-9H2,1-3H3
InChIKey
GTAHEOZCZCWTPF-UHFFFAOYSA-N
Compound name
1-(3-chloro-2,9-dimethoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

402.11688 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12416 193.6
[M+Na]+ 425.10610 202.0
[M-H]- 401.10960 199.7
[M+NH4]+ 420.15070 205.2
[M+K]+ 441.08004 200.2
[M+H-H2O]+ 385.11414 185.1
[M+HCOO]- 447.11508 199.2
[M+CH3COO]- 461.13073 202.2
[M+Na-2H]- 423.09155 193.8
[M]+ 402.11633 195.4
[M]- 402.11743 195.4
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