CID 208701

Octoclothepin n-oxide hydrochloride

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)[O-]
InChI
InChI=1S/C19H21ClN2OS/c1-22(23)10-8-21(9-11-22)17-12-14-4-2-3-5-18(14)24-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
CJKJEPBXTDYWHH-UHFFFAOYSA-N
Compound name
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.10632 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 181.7
[M+Na]+ 383.09554 196.5
[M+NH4]+ 378.14014 192.8
[M+K]+ 399.06948 186.2
[M-H]- 359.09904 187.6
[M+Na-2H]- 381.08099 189.2
[M]+ 360.10577 186.6
[M]- 360.10687 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.