CID 208699

32859-73-7

Structural Information

Molecular Formula
C19H21ClN2O3S
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3S(=O)(=O)C4=C2C=C(C=C4)Cl)[O-]
InChI
InChI=1S/C19H21ClN2O3S/c1-22(23)10-8-21(9-11-22)17-12-14-4-2-3-5-18(14)26(24,25)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
UJTHBRZHHNKTKG-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.09613 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10341 189.1
[M+Na]+ 415.08535 196.7
[M-H]- 391.08885 193.6
[M+NH4]+ 410.12995 203.0
[M+K]+ 431.05929 189.2
[M+H-H2O]+ 375.09339 184.5
[M+HCOO]- 437.09433 193.1
[M+CH3COO]- 451.10998 206.5
[M+Na-2H]- 413.07080 193.6
[M]+ 392.09558 184.6
[M]- 392.09668 184.6
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.