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]+ 272.175736 161.9
[M+Na]+ 294.157678 166.3
[M-H]- 270.161184 158.8
[M+NH4]+ 289.202283 178.4
[M+K]+ 310.131618 162.9
[M+H-H2O]+ 254.165720 154.5
[M+HCOO]- 316.166661 165.7
[M+CH3COO]- 330.182311 169.2
[M+Na-2H]- 292.143126 169.7
[M]+ 271.16791142 157.0
[M]- 271.16900858 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.