CID 27857

Sintamil

Structural Information

Molecular Formula
C18H19N3O4
SMILES
CN(C)CCCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKey
CGYWLLGTCBIGSR-UHFFFAOYSA-N
Compound name
5-[3-(dimethylamino)propyl]-8-nitrobenzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1227
Patents

341.13754 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14482 182.6
[M+Na]+ 364.12676 194.2
[M+NH4]+ 359.17136 188.9
[M+K]+ 380.10070 191.1
[M-H]- 340.13026 187.4
[M+Na-2H]- 362.11221 186.0
[M]+ 341.13699 185.5
[M]- 341.13809 185.5
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