CID 13238550

4-formyl-3-nitrobenzonitrile

Structural Information

Molecular Formula
C8H4N2O3
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H4N2O3/c9-4-6-1-2-7(5-11)8(3-6)10(12)13/h1-3,5H
InChIKey
KNKVNTDAQHBEAW-UHFFFAOYSA-N
Compound name
4-formyl-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

176.02219 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02947 139.0
[M+Na]+ 199.01141 149.4
[M-H]- 175.01491 142.7
[M+NH4]+ 194.05601 156.4
[M+K]+ 214.98535 143.4
[M+H-H2O]+ 159.01945 131.0
[M+HCOO]- 221.02039 161.3
[M+CH3COO]- 235.03604 187.1
[M+Na-2H]- 196.99686 145.9
[M]+ 176.02164 133.6
[M]- 176.02274 133.6
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