CID 70431888

4-amino-n-1-azabicyclo(2.2.2)oct-3-yl-5-chloro-2-methoxybenzamide (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C15H20ClN3O2
SMILES
COC1=CC(=C(C=C1C(=O)N)Cl)NC2CN3CCC2CC3
InChI
InChI=1S/C15H20ClN3O2/c1-21-14-7-12(11(16)6-10(14)15(17)20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13,18H,2-5,8H2,1H3,(H2,17,20)
InChIKey
DSSQTBBVTLVJRO-UHFFFAOYSA-N
Compound name
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-chloro-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.1244 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13168 168.4
[M+Na]+ 332.11362 172.8
[M-H]- 308.11712 166.2
[M+NH4]+ 327.15822 186.4
[M+K]+ 348.08756 168.8
[M+H-H2O]+ 292.12166 162.6
[M+HCOO]- 354.12260 175.1
[M+CH3COO]- 368.13825 176.6
[M+Na-2H]- 330.09907 175.8
[M]+ 309.12385 170.4
[M]- 309.12495 170.4
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