CID 50152

Vufb-10648

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4O)Cl
InChI
InChI=1S/C19H21ClN2O2S/c1-21-6-8-22(9-7-21)16-10-13-4-2-3-5-18(13)25(24)19-15(16)11-14(20)12-17(19)23/h2-5,11-12,16,23H,6-10H2,1H3
InChIKey
VCAIILNZRZSUIB-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methylpiperazin-1-yl)-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10123 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 185.2
[M+Na]+ 399.09045 198.4
[M+NH4]+ 394.13505 193.4
[M+K]+ 415.06439 189.3
[M-H]- 375.09395 189.2
[M+Na-2H]- 397.07590 190.0
[M]+ 376.10068 189.1
[M]- 376.10178 189.1
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.