CID 258439

2-allyl-4-nitrophenol

Structural Information

Molecular Formula
C9H9NO3
SMILES
C=CCC1=C(C=CC(=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H9NO3/c1-2-3-7-6-8(10(12)13)4-5-9(7)11/h2,4-6,11H,1,3H2
InChIKey
CTLDTPXQBNNIPP-UHFFFAOYSA-N
Compound name
4-nitro-2-prop-2-enylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

179.05824 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.1
[M+Na]+ 202.047458 143.0
[M-H]- 178.050964 137.9
[M+NH4]+ 197.092063 154.0
[M+K]+ 218.021398 136.4
[M+H-H2O]+ 162.055500 134.4
[M+HCOO]- 224.056441 159.8
[M+CH3COO]- 238.072091 173.1
[M+Na-2H]- 200.032906 142.3
[M]+ 179.05769142 133.6
[M]- 179.05878858 133.6
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