CID 208697

32859-71-5

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl)[O-]
InChI
InChI=1S/C19H21ClN2O2S/c1-22(23)10-8-21(9-11-22)17-12-14-4-2-3-5-18(14)25(24)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
IOOAQDJACZCAGI-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methyl-4-oxidopiperazin-4-ium-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 186.4
[M+Na]+ 399.09045 193.1
[M-H]- 375.09395 190.6
[M+NH4]+ 394.13505 199.2
[M+K]+ 415.06439 185.6
[M+H-H2O]+ 359.09849 182.1
[M+HCOO]- 421.09943 190.1
[M+CH3COO]- 435.11508 205.7
[M+Na-2H]- 397.07590 189.3
[M]+ 376.10068 180.8
[M]- 376.10178 180.8
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.