CID 22034936

4-hydroxy-3-nitrophenylacetaldehyde

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC(=C(C=C1CC=O)[N+](=O)[O-])O
InChI
InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2
InChIKey
OXYOFULKSNCNRY-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-nitrophenyl)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

70
References

496
Patents

181.0375 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 133.3
[M+Na]+ 204.02672 141.6
[M-H]- 180.03022 136.3
[M+NH4]+ 199.07132 152.0
[M+K]+ 220.00066 135.7
[M+H-H2O]+ 164.03476 132.5
[M+HCOO]- 226.03570 158.5
[M+CH3COO]- 240.05135 172.1
[M+Na-2H]- 202.01217 141.2
[M]+ 181.03695 132.8
[M]- 181.03805 132.8
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