CID 2246474

5-acetyl-10,11-dihydro-3-nitro-5h-dibenz[b,f]azepine

Structural Information

Molecular Formula
C16H14N2O3
SMILES
CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O3/c1-11(19)17-15-5-3-2-4-12(15)6-7-13-8-9-14(18(20)21)10-16(13)17/h2-5,8-10H,6-7H2,1H3
InChIKey
LZEJPLZDYOQHSM-UHFFFAOYSA-N
Compound name
1-(2-nitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

282.10043 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10771 162.2
[M+Na]+ 305.08965 168.2
[M-H]- 281.09315 167.7
[M+NH4]+ 300.13425 177.1
[M+K]+ 321.06359 165.2
[M+H-H2O]+ 265.09769 160.1
[M+HCOO]- 327.09863 181.2
[M+CH3COO]- 341.11428 197.5
[M+Na-2H]- 303.07510 169.5
[M]+ 282.09988 158.3
[M]- 282.10098 158.3
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

No patent data available for this compound.