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

1
Patents

321.14774 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15502 174.0
[M+Na]+ 344.13696 183.0
[M-H]- 320.14046 182.6
[M+NH4]+ 339.18156 182.9
[M+K]+ 360.11090 172.2
[M+H-H2O]+ 304.14500 169.3
[M+HCOO]- 366.14594 195.8
[M+CH3COO]- 380.16159 206.8
[M+Na-2H]- 342.12241 178.7
[M]+ 321.14719 175.9
[M]- 321.14829 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