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 194.2
[M+Na]+ 427.12176 201.6
[M-H]- 403.12526 199.9
[M+NH4]+ 422.16636 205.6
[M+K]+ 443.09570 199.8
[M+H-H2O]+ 387.12980 185.6
[M+HCOO]- 449.13074 198.5
[M+CH3COO]- 463.14639 202.2
[M+Na-2H]- 425.10721 193.5
[M]+ 404.13199 194.7
[M]- 404.13309 194.7
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