CID 14577087

Asenapine n-oxide

Structural Information

Molecular Formula
C17H16ClNO2
SMILES
C[N+]1(CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24)[O-]
InChI
InChI=1S/C17H16ClNO2/c1-19(20)9-14-12-4-2-3-5-16(12)21-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
InChIKey
NKNYMFHSPDODLJ-UHFFFAOYSA-N
Compound name
9-chloro-4-methyl-4-oxido-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

301.08694 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09422 167.9
[M+Na]+ 324.07616 182.8
[M+NH4]+ 319.12076 179.2
[M+K]+ 340.05010 176.8
[M-H]- 300.07966 173.4
[M+Na-2H]- 322.06161 173.2
[M]+ 301.08639 172.3
[M]- 301.08749 172.3
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

patents stripe