CID 214372

Brn 0899556

Structural Information

Molecular Formula
C20H24N2OS2
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC)[O-]
InChI
InChI=1S/C20H24N2OS2/c1-22(23)11-9-21(10-12-22)18-13-15-5-3-4-6-19(15)25-20-8-7-16(24-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
BAFVJOFBDQKZTO-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.133 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14028 185.6
[M+Na]+ 395.12222 189.3
[M-H]- 371.12572 188.8
[M+NH4]+ 390.16682 197.5
[M+K]+ 411.09616 181.7
[M+H-H2O]+ 355.13026 181.5
[M+HCOO]- 417.13120 187.9
[M+CH3COO]- 431.14685 207.0
[M+Na-2H]- 393.10767 187.7
[M]+ 372.13245 177.9
[M]- 372.13355 177.9
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.