CID 99208

42307-77-7

Structural Information

Molecular Formula
C14H12N4O2
SMILES
C1=CC(=CC=C1C(CCC#N)(CCC#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O2/c15-9-1-7-14(11-17,8-2-10-16)12-3-5-13(6-4-12)18(19)20/h3-6H,1-2,7-8H2
InChIKey
KNAXGTWWNINUMR-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)pentane-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.09604 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.103316 182.7
[M+Na]+ 291.085258 189.1
[M-H]- 267.088764 185.9
[M+NH4]+ 286.129863 188.5
[M+K]+ 307.059198 184.6
[M+H-H2O]+ 251.093300 171.0
[M+HCOO]- 313.094241 187.6
[M+CH3COO]- 327.109891 237.6
[M+Na-2H]- 289.070706 181.1
[M]+ 268.09549142 174.4
[M]- 268.09658858 174.4
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

No patent data available for this compound.