CID 266400

Nsc103878

Structural Information

Molecular Formula
C19H19N3O2
SMILES
CCCC1N=C(C2N1C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4
InChI
InChI=1S/C19H19N3O2/c1-2-6-16-20-17(13-7-4-3-5-8-13)19-18(21(16)19)14-9-11-15(12-10-14)22(23)24/h3-5,7-12,16,18-19H,2,6H2,1H3
InChIKey
BUDPWQYXDVEPCV-UHFFFAOYSA-N
Compound name
6-(4-nitrophenyl)-4-phenyl-2-propyl-1,3-diazabicyclo[3.1.0]hex-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

321.14774 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 174.0
[M+Na]+ 344.136958 183.0
[M-H]- 320.140464 182.6
[M+NH4]+ 339.181563 182.9
[M+K]+ 360.110898 172.2
[M+H-H2O]+ 304.145000 169.3
[M+HCOO]- 366.145941 195.8
[M+CH3COO]- 380.161591 206.8
[M+Na-2H]- 342.122406 178.7
[M]+ 321.14719142 175.9
[M]- 321.14828858 175.9
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

patents stripe