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

73
Patents

179.05824 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 134.9
[M+Na]+ 202.047458 143.3
[M-H]- 178.050964 139.2
[M+NH4]+ 197.092063 154.6
[M+K]+ 218.021398 137.7
[M+H-H2O]+ 162.055500 134.0
[M+HCOO]- 224.056441 161.1
[M+CH3COO]- 238.072091 175.9
[M+Na-2H]- 200.032906 142.6
[M]+ 179.05769142 135.3
[M]- 179.05878858 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