CID 50334

Vufb-10704

Structural Information

Molecular Formula
C19H19ClN2OS
SMILES
CN1CCN(CC1)C2=CC3=C(C=C(C=C3)O)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H19ClN2OS/c1-21-6-8-22(9-7-21)17-10-13-2-4-15(23)12-19(13)24-18-5-3-14(20)11-16(17)18/h2-5,10-12,23H,6-9H2,1H3
InChIKey
ZUFVEJLGPBTKNS-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.09067 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09795 181.6
[M+Na]+ 381.07989 190.1
[M-H]- 357.08339 186.6
[M+NH4]+ 376.12449 194.2
[M+K]+ 397.05383 187.0
[M+H-H2O]+ 341.08793 174.0
[M+HCOO]- 403.08887 186.5
[M+CH3COO]- 417.10452 190.4
[M+Na-2H]- 379.06534 183.0
[M]+ 358.09012 179.6
[M]- 358.09122 179.6
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.