CID 3053206

4a,5,11,11a-tetrahydro-10h-quinuclidino(2,3-c)-1,5-benzodiazepine

Structural Information

Molecular Formula
C14H19N3
SMILES
C1CN2CCC1C3C2CNC4=CC=CC=C4N3
InChI
InChI=1S/C14H19N3/c1-2-4-12-11(3-1)15-9-13-14(16-12)10-5-7-17(13)8-6-10/h1-4,10,13-16H,5-9H2
InChIKey
BGOBSXIPPDPZRW-UHFFFAOYSA-N
Compound name
3,10,13-triazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1579 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.16518 149.8
[M+Na]+ 252.14712 154.0
[M-H]- 228.15062 145.4
[M+NH4]+ 247.19172 167.2
[M+K]+ 268.12106 149.5
[M+H-H2O]+ 212.15516 142.7
[M+HCOO]- 274.15610 153.7
[M+CH3COO]- 288.17175 157.3
[M+Na-2H]- 250.13257 159.9
[M]+ 229.15735 142.4
[M]- 229.15845 142.4
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

No patent data available for this compound.