CID 113859

63765-74-2

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
C1=CC=C(C=C1)C(C([N+](=O)[O-])Br)O
InChI
InChI=1S/C8H8BrNO3/c9-8(10(12)13)7(11)6-4-2-1-3-5-6/h1-5,7-8,11H
InChIKey
DCJFCWOKZWRLBT-UHFFFAOYSA-N
Compound name
2-bromo-2-nitro-1-phenylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

244.96877 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 145.8
[M+Na]+ 267.957988 154.4
[M-H]- 243.961494 150.5
[M+NH4]+ 263.002593 164.8
[M+K]+ 283.931928 140.5
[M+H-H2O]+ 227.966030 149.7
[M+HCOO]- 289.966971 166.0
[M+CH3COO]- 303.982621 181.1
[M+Na-2H]- 265.943436 152.8
[M]+ 244.96822142 161.8
[M]- 244.96931858 161.8
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