CID 5005498

Alsterpaullone

Structural Information

Molecular Formula
C16H11N3O3
SMILES
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChIKey
OLUKILHGKRVDCT-UHFFFAOYSA-N
Compound name
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

110
References

1426
Patents

293.08005 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08733 165.5
[M+Na]+ 316.06927 178.1
[M+NH4]+ 311.11387 172.6
[M+K]+ 332.04321 176.5
[M-H]- 292.07277 168.0
[M+Na-2H]- 314.05472 169.5
[M]+ 293.07950 167.9
[M]- 293.08060 167.9
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