CID 53415911

1-bromo-5-(bromomethyl)-2-methyl-3-nitrobenzene

Structural Information

Molecular Formula
C8H7Br2NO2
SMILES
CC1=C(C=C(C=C1Br)CBr)[N+](=O)[O-]
InChI
InChI=1S/C8H7Br2NO2/c1-5-7(10)2-6(4-9)3-8(5)11(12)13/h2-3H,4H2,1H3
InChIKey
PELNTNRVLLVYSB-UHFFFAOYSA-N
Compound name
1-bromo-5-(bromomethyl)-2-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.88434 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.89162 148.4
[M+Na]+ 329.87356 159.4
[M-H]- 305.87706 155.5
[M+NH4]+ 324.91816 166.9
[M+K]+ 345.84750 140.9
[M+H-H2O]+ 289.88160 159.0
[M+HCOO]- 351.88254 165.8
[M+CH3COO]- 365.89819 201.3
[M+Na-2H]- 327.85901 155.4
[M]+ 306.88379 182.9
[M]- 306.88489 182.9
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.