CID 162652

3-nitrophthalonitrile

Structural Information

Molecular Formula
C8H3N3O2
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C#N
InChI
InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChIKey
UZJZIZFCQFZDHP-UHFFFAOYSA-N
Compound name
3-nitrobenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

835
Patents

173.02252 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02980 155.1
[M+Na]+ 196.01174 165.0
[M-H]- 172.01524 158.6
[M+NH4]+ 191.05634 167.7
[M+K]+ 211.98568 159.5
[M+H-H2O]+ 156.01978 143.1
[M+HCOO]- 218.02072 169.0
[M+CH3COO]- 232.03637 209.8
[M+Na-2H]- 193.99719 158.2
[M]+ 173.02197 146.1
[M]- 173.02307 146.1
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