CID 7480

4-ethylnitrobenzene

Structural Information

Molecular Formula
C8H9NO2
SMILES
CCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKey
RESTWAHJFMZUIZ-UHFFFAOYSA-N
Compound name
1-ethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

4292
Patents

151.06332 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.070596 128.7
[M+Na]+ 174.052538 136.5
[M-H]- 150.056044 132.8
[M+NH4]+ 169.097143 149.4
[M+K]+ 190.026478 131.2
[M+H-H2O]+ 134.060580 128.0
[M+HCOO]- 196.061521 154.9
[M+CH3COO]- 210.077171 170.8
[M+Na-2H]- 172.037986 137.5
[M]+ 151.06277142 127.7
[M]- 151.06386858 127.7
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