CID 104058

2-(3-nitrophenyl)ethanol

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCO
InChI
InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2
InChIKey
PWZWTSYUZQZFKE-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

562
Patents

167.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.6
[M+Na]+ 190.04746 144.8
[M+NH4]+ 185.09206 139.9
[M+K]+ 206.02140 141.4
[M-H]- 166.05096 134.6
[M+Na-2H]- 188.03291 138.2
[M]+ 167.05769 134.1
[M]- 167.05879 134.1
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