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 182.8
[M+Na]+ 383.09554 188.8
[M-H]- 359.09904 186.7
[M+NH4]+ 378.14014 196.1
[M+K]+ 399.06948 181.0
[M+H-H2O]+ 343.10358 178.4
[M+HCOO]- 405.10452 186.3
[M+CH3COO]- 419.12017 203.5
[M+Na-2H]- 381.08099 186.1
[M]+ 360.10577 176.2
[M]- 360.10687 176.2
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.