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]+ 269.10332 182.7
[M+Na]+ 291.08526 189.1
[M-H]- 267.08876 185.9
[M+NH4]+ 286.12986 188.5
[M+K]+ 307.05920 184.6
[M+H-H2O]+ 251.09330 171.0
[M+HCOO]- 313.09424 187.6
[M+CH3COO]- 327.10989 237.6
[M+Na-2H]- 289.07071 181.1
[M]+ 268.09549 174.4
[M]- 268.09659 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.