CID 3067306

81223-37-2

Structural Information

Molecular Formula
C21H25ClN2O2S
SMILES
COC1=CC=CC2=C1SC3=C(CC2N4CCN(CC4)CCO)C=C(C=C3)Cl
InChI
InChI=1S/C21H25ClN2O2S/c1-26-19-4-2-3-17-18(24-9-7-23(8-10-24)11-12-25)14-15-13-16(22)5-6-20(15)27-21(17)19/h2-6,13,18,25H,7-12,14H2,1H3
InChIKey
XUWMGDJVYVJBHG-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-10-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.13254 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13982 193.3
[M+Na]+ 427.12176 199.5
[M-H]- 403.12526 197.4
[M+NH4]+ 422.16636 203.8
[M+K]+ 443.09570 197.0
[M+H-H2O]+ 387.12980 184.9
[M+HCOO]- 449.13074 196.3
[M+CH3COO]- 463.14639 200.5
[M+Na-2H]- 425.10721 193.1
[M]+ 404.13199 191.8
[M]- 404.13309 191.8
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.