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
2
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]+ 283.107706 162.2
[M+Na]+ 305.089648 168.2
[M-H]- 281.093154 167.7
[M+NH4]+ 300.134253 177.1
[M+K]+ 321.063588 165.2
[M+H-H2O]+ 265.097690 160.1
[M+HCOO]- 327.098631 181.2
[M+CH3COO]- 341.114281 197.5
[M+Na-2H]- 303.075096 169.5
[M]+ 282.09988142 158.3
[M]- 282.10097858 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

literature stripe

Patent stripe

patents stripe