CID 3016812

53413-67-5

Structural Information

Molecular Formula
C9H10BrNO4
SMILES
COC1=C(C=C(C(=C1)CBr)[N+](=O)[O-])OC
InChI
InChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
InChIKey
UEKFEYNZISYRRH-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

251
Patents

274.9793 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.986576 150.7
[M+Na]+ 297.968518 162.2
[M-H]- 273.972024 157.4
[M+NH4]+ 293.013123 170.2
[M+K]+ 313.942458 148.5
[M+H-H2O]+ 257.976560 154.2
[M+HCOO]- 319.977501 173.9
[M+CH3COO]- 333.993151 190.2
[M+Na-2H]- 295.953966 158.4
[M]+ 274.97875142 172.2
[M]- 274.97984858 172.2
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