CID 23620988

Ia-3 n-oxide

Structural Information

Molecular Formula
C20H22ClN3OS
SMILES
CC[N+](CC)(CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl)[O-]
InChI
InChI=1S/C20H22ClN3OS/c1-4-24(25,5-2)11-10-23-16-9-6-13(3)20-18(16)19(22-23)15-8-7-14(21)12-17(15)26-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
IHRJJVWYJPRNNR-UHFFFAOYSA-N
Compound name
2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.11722 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12450 188.6
[M+Na]+ 410.10644 205.7
[M+NH4]+ 405.15104 199.0
[M+K]+ 426.08038 197.3
[M-H]- 386.10994 193.4
[M+Na-2H]- 408.09189 193.6
[M]+ 387.11667 193.5
[M]- 387.11777 193.5
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.