CID 509083

2-(4-nitrophenyl)-5-(pyrrolidine-1-carbonyl)-1h-imidazole-4-diazonium

Structural Information

Molecular Formula
C14H13N6O3
SMILES
C1CCN(C1)C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)[N+](=O)[O-])[N+]#N
InChI
InChI=1S/C14H12N6O3/c15-18-13-11(14(21)19-7-1-2-8-19)16-12(17-13)9-3-5-10(6-4-9)20(22)23/h3-6H,1-2,7-8H2/p+1
InChIKey
SRQJNDQUQRLUDK-UHFFFAOYSA-O
Compound name
2-(4-nitrophenyl)-5-(pyrrolidine-1-carbonyl)-1H-imidazole-4-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.10492 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11220 176.7
[M+Na]+ 336.09414 182.5
[M-H]- 312.09764 180.3
[M+NH4]+ 331.13874 185.9
[M+K]+ 352.06808 169.3
[M+H-H2O]+ 296.10218 165.4
[M+HCOO]- 358.10312 193.0
[M+CH3COO]- 372.11877 203.5
[M+Na-2H]- 334.07959 180.5
[M]+ 313.10437 165.3
[M]- 313.10547 165.3
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

No patent data available for this compound.