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]+ 357.16313 185.3
[M+Na]+ 379.14507 189.6
[M-H]- 355.14857 189.5
[M+NH4]+ 374.18967 197.7
[M+K]+ 395.11901 183.0
[M+H-H2O]+ 339.15311 180.5
[M+HCOO]- 401.15405 192.8
[M+CH3COO]- 415.16970 204.8
[M+Na-2H]- 377.13052 188.7
[M]+ 356.15530 178.3
[M]- 356.15640 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.