CID 2060457

4-ethyl-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H9NO3
SMILES
CCC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-2-8-4-3-7(6-11)5-9(8)10(12)13/h3-6H,2H2,1H3
InChIKey
PQNRTCSIGGYXNB-UHFFFAOYSA-N
Compound name
4-ethyl-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

179.05824 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 134.9
[M+Na]+ 202.04746 143.3
[M-H]- 178.05096 139.2
[M+NH4]+ 197.09206 154.6
[M+K]+ 218.02140 137.7
[M+H-H2O]+ 162.05550 134.0
[M+HCOO]- 224.05644 161.1
[M+CH3COO]- 238.07209 175.9
[M+Na-2H]- 200.03291 142.6
[M]+ 179.05769 135.3
[M]- 179.05879 135.3
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