CID 23436403

4-bromo-5-methyl-2-nitrophenol

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
CC1=CC(=C(C=C1Br)[N+](=O)[O-])O
InChI
InChI=1S/C7H6BrNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
InChIKey
DNYRLBZBDGVLHF-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

230.95311 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 138.8
[M+Na]+ 253.942328 150.9
[M-H]- 229.945834 144.6
[M+NH4]+ 248.986933 159.4
[M+K]+ 269.916268 136.3
[M+H-H2O]+ 213.950370 143.2
[M+HCOO]- 275.951311 161.1
[M+CH3COO]- 289.966961 180.0
[M+Na-2H]- 251.927776 147.0
[M]+ 230.95256142 156.7
[M]- 230.95365858 156.7
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

No patent data available for this compound.