CID 3038764

Brn 0852570

Structural Information

Molecular Formula
C20H24N2O3S2
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)S(=O)C)[O-]
InChI
InChI=1S/C20H24N2O3S2/c1-22(23)11-9-21(10-12-22)18-13-15-5-3-4-6-19(15)27(25)20-8-7-16(26(2)24)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
YRBZDZQIXUGWPN-UHFFFAOYSA-N
Compound name
5-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12283 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13011 191.9
[M+Na]+ 427.11205 195.6
[M-H]- 403.11555 195.3
[M+NH4]+ 422.15665 202.3
[M+K]+ 443.08599 189.1
[M+H-H2O]+ 387.12009 188.1
[M+HCOO]- 449.12103 193.7
[M+CH3COO]- 463.13668 210.9
[M+Na-2H]- 425.09750 193.5
[M]+ 404.12228 185.3
[M]- 404.12338 185.3
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.