CID 3045680

Vufb9,474

Structural Information

Molecular Formula
C21H25ClN2O2S
SMILES
C1CN(CCN1CC(CO)O)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2O2S/c22-16-5-6-21-18(12-16)19(11-15-3-1-2-4-20(15)27-21)24-9-7-23(8-10-24)13-17(26)14-25/h1-6,12,17,19,25-26H,7-11,13-14H2
InChIKey
WLIANSZDKAKAOH-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.13254 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13982 190.9
[M+Na]+ 427.12176 195.6
[M-H]- 403.12526 193.5
[M+NH4]+ 422.16636 200.5
[M+K]+ 443.09570 193.0
[M+H-H2O]+ 387.12980 183.1
[M+HCOO]- 449.13074 191.7
[M+CH3COO]- 463.14639 197.3
[M+Na-2H]- 425.10721 190.5
[M]+ 404.13199 187.1
[M]- 404.13309 187.1
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

No patent data available for this compound.