CID 3560573

93665-55-5

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
CN1CCN(CC1)CCOC2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2OS/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3
InChIKey
BJZHTQLHPCJNND-UHFFFAOYSA-N
Compound name
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1376 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 190.3
[M+Na]+ 411.12682 196.5
[M-H]- 387.13032 195.3
[M+NH4]+ 406.17142 202.0
[M+K]+ 427.10076 193.6
[M+H-H2O]+ 371.13486 181.5
[M+HCOO]- 433.13580 194.6
[M+CH3COO]- 447.15145 198.0
[M+Na-2H]- 409.11227 190.7
[M]+ 388.13705 188.7
[M]- 388.13815 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

No patent data available for this compound.