CID 3045599

60969-81-5

Structural Information

Molecular Formula
C21H25ClN2O2S
SMILES
CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=C2C=C(C=C4)Cl)OC)OC
InChI
InChI=1S/C21H25ClN2O2S/c1-23-6-8-24(9-7-23)17-10-14-11-18(25-2)19(26-3)13-21(14)27-20-5-4-15(22)12-16(17)20/h4-5,11-13,17H,6-10H2,1-3H3
InChIKey
WAJPIHOBNZWCHN-UHFFFAOYSA-N
Compound name
1-(8-chloro-2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.13254 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13982 193.9
[M+Na]+ 427.12176 207.3
[M+NH4]+ 422.16636 202.4
[M+K]+ 443.09570 197.6
[M-H]- 403.12526 198.5
[M+Na-2H]- 425.10721 198.9
[M]+ 404.13199 198.1
[M]- 404.13309 198.1
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