CID 226118

2-nitro-1-phenylpropan-1-ol

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C(C1=CC=CC=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7,9,11H,1H3
InChIKey
JGYVPZIKTZGAAD-UHFFFAOYSA-N
Compound name
2-nitro-1-phenylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

181.0739 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 137.0
[M+Na]+ 204.06312 142.3
[M-H]- 180.06662 139.2
[M+NH4]+ 199.10772 155.1
[M+K]+ 220.03706 137.2
[M+H-H2O]+ 164.07116 136.0
[M+HCOO]- 226.07210 159.6
[M+CH3COO]- 240.08775 173.4
[M+Na-2H]- 202.04857 143.0
[M]+ 181.07335 134.1
[M]- 181.07445 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