CID 13088179

4-bromo-3-methyl-2-nitrophenol

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
CC1=C(C=CC(=C1[N+](=O)[O-])O)Br
InChI
InChI=1S/C7H6BrNO3/c1-4-5(8)2-3-6(10)7(4)9(11)12/h2-3,10H,1H3
InChIKey
HXNNJFUSAYWUFT-UHFFFAOYSA-N
Compound name
4-bromo-3-methyl-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
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

literature stripe

Patent stripe

patents stripe