CID 554082

2,4-dinitrobenzonitrile

Structural Information

Molecular Formula
C7H3N3O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N
InChI
InChI=1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H
InChIKey
KCUDEOWPXBMDJE-UHFFFAOYSA-N
Compound name
2,4-dinitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

193.01236 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.01964 147.8
[M+Na]+ 216.00158 156.4
[M-H]- 192.00508 151.0
[M+NH4]+ 211.04618 162.9
[M+K]+ 231.97552 147.5
[M+H-H2O]+ 176.00962 143.4
[M+HCOO]- 238.01056 169.8
[M+CH3COO]- 252.02621 186.0
[M+Na-2H]- 213.98703 155.0
[M]+ 193.01181 140.0
[M]- 193.01291 140.0
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

patents stripe