CID 3055114

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

Structural Information

Molecular Formula
C16H21N3O
SMILES
CC(=O)N1CC2C(C3CCN2CC3)NC4=CC=CC=C41
InChI
InChI=1S/C16H21N3O/c1-11(20)19-10-15-16(12-6-8-18(15)9-7-12)17-13-4-2-3-5-14(13)19/h2-5,12,15-17H,6-10H2,1H3
InChIKey
KQQXIFZIEYWBOS-UHFFFAOYSA-N
Compound name
1-(3,10,13-triazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.16846 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.17574 161.9
[M+Na]+ 294.15768 166.3
[M-H]- 270.16118 158.8
[M+NH4]+ 289.20228 178.4
[M+K]+ 310.13162 162.9
[M+H-H2O]+ 254.16572 154.5
[M+HCOO]- 316.16666 165.7
[M+CH3COO]- 330.18231 169.2
[M+Na-2H]- 292.14313 169.7
[M]+ 271.16791 157.0
[M]- 271.16901 157.0
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.