CID 67236310

2-ethyl-4-nitrobenzonitrile

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CCC1=C(C=CC(=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3
InChIKey
QPCCFSXLLQTEDD-UHFFFAOYSA-N
Compound name
2-ethyl-4-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

176.05858 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 140.7
[M+Na]+ 199.04780 150.6
[M-H]- 175.05130 144.3
[M+NH4]+ 194.09240 158.3
[M+K]+ 215.02174 144.5
[M+H-H2O]+ 159.05584 132.7
[M+HCOO]- 221.05678 162.4
[M+CH3COO]- 235.07243 189.0
[M+Na-2H]- 197.03325 147.1
[M]+ 176.05803 135.1
[M]- 176.05913 135.1
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

patents stripe