CID 3052743

Vufb-10705

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
COC1=CC2=C(CC(C3=C(S2=O)C=CC(=C3)Cl)N4CCNCC4)C=C1
InChI
InChI=1S/C19H21ClN2O2S/c1-24-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)25(23)19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3
InChIKey
GMROSWGLICSLTL-UHFFFAOYSA-N
Compound name
3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10123 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 185.3
[M+Na]+ 399.09045 192.7
[M-H]- 375.09395 189.9
[M+NH4]+ 394.13505 197.0
[M+K]+ 415.06439 190.0
[M+H-H2O]+ 359.09849 177.4
[M+HCOO]- 421.09943 189.1
[M+CH3COO]- 435.11508 193.4
[M+Na-2H]- 397.07590 186.0
[M]+ 376.10068 182.6
[M]- 376.10178 182.6
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.