CID 89203

Octometothepin maleate

Structural Information

Molecular Formula
C20H24N2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC
InChI
InChI=1S/C20H24N2OS/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3
InChIKey
LRDZQTFNHZXHIB-UHFFFAOYSA-N
Compound name
1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16095 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16823 181.2
[M+Na]+ 363.15017 186.5
[M-H]- 339.15367 186.8
[M+NH4]+ 358.19477 193.8
[M+K]+ 379.12411 184.8
[M+H-H2O]+ 323.15821 172.8
[M+HCOO]- 385.15915 190.0
[M+CH3COO]- 399.17480 189.6
[M+Na-2H]- 361.13562 182.3
[M]+ 340.16040 177.4
[M]- 340.16150 177.4
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

patents stripe