CID 97851

1-(2-nitrophenyl)ethanol

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC(C1=CC=CC=C1[N+](=O)[O-])O
InChI
InChI=1S/C8H9NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-6,10H,1H3
InChIKey
DSDBYQDNNWCLHL-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

451
Patents

167.05824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.8
[M+Na]+ 190.04746 138.7
[M-H]- 166.05096 134.5
[M+NH4]+ 185.09206 150.9
[M+K]+ 206.02140 133.4
[M+H-H2O]+ 150.05550 131.1
[M+HCOO]- 212.05644 155.7
[M+CH3COO]- 226.07209 170.7
[M+Na-2H]- 188.03291 138.9
[M]+ 167.05769 129.6
[M]- 167.05879 129.6
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