CID 164252

128022-68-4

Structural Information

Molecular Formula
C19H20N2O4
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OCC4)O)[N+](=O)[O-]
InChI
InChI=1S/C19H20N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1
InChIKey
XZPSYCOYKJRHKE-MRXNPFEDSA-N
Compound name
(5S)-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

5
Patents

340.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14958 184.5
[M+Na]+ 363.13152 195.8
[M+NH4]+ 358.17612 191.6
[M+K]+ 379.10546 194.4
[M-H]- 339.13502 190.0
[M+Na-2H]- 361.11697 187.4
[M]+ 340.14175 187.6
[M]- 340.14285 187.6
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