CID 50904892

3-(2-nitroethyl)phenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

167.05824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.1
[M+Na]+ 190.04746 139.2
[M-H]- 166.05096 134.7
[M+NH4]+ 185.09206 151.2
[M+K]+ 206.02140 133.4
[M+H-H2O]+ 150.05550 131.3
[M+HCOO]- 212.05644 156.9
[M+CH3COO]- 226.07209 169.9
[M+Na-2H]- 188.03291 140.4
[M]+ 167.05769 130.5
[M]- 167.05879 130.5
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