CID 5462894

1504-63-8

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC(=CC=C1/C=C/CO)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6,11H,7H2/b2-1+
InChIKey
LGXXEDSIJZHDBN-OWOJBTEDSA-N
Compound name
(E)-3-(4-nitrophenyl)prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

203
Patents

179.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.0
[M+Na]+ 202.04746 143.1
[M-H]- 178.05096 138.5
[M+NH4]+ 197.09206 154.6
[M+K]+ 218.02140 136.4
[M+H-H2O]+ 162.05550 135.0
[M+HCOO]- 224.05644 160.7
[M+CH3COO]- 238.07209 171.3
[M+Na-2H]- 200.03291 143.8
[M]+ 179.05769 134.0
[M]- 179.05879 134.0
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