CID 3041858

58722-20-6

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4OC)[O-]
InChI
InChI=1S/C20H24N2O2S/c1-22(23)12-10-21(11-13-22)17-14-15-6-3-4-9-19(15)25-20-16(17)7-5-8-18(20)24-2/h3-9,17H,10-14H2,1-2H3
InChIKey
QJHRVHCJLKCCPE-UHFFFAOYSA-N
Compound name
4-(1-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.15585 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.163126 185.3
[M+Na]+ 379.145068 189.6
[M-H]- 355.148574 189.5
[M+NH4]+ 374.189673 197.7
[M+K]+ 395.119008 183.0
[M+H-H2O]+ 339.153110 180.5
[M+HCOO]- 401.154051 192.8
[M+CH3COO]- 415.169701 204.8
[M+Na-2H]- 377.130516 188.7
[M]+ 356.15530142 178.3
[M]- 356.15639858 178.3
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.