CID 633527

13209-16-0

Structural Information

Molecular Formula
C8H5Br4NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(Br)Br)C(Br)Br
InChI
InChI=1S/C8H5Br4NO2/c9-7(10)5-2-1-4(13(14)15)3-6(5)8(11)12/h1-3,7-8H
InChIKey
KYHYXMVGEXICQQ-UHFFFAOYSA-N
Compound name
1,2-bis(dibromomethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

462.70538 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.71266 171.2
[M+Na]+ 485.69460 176.5
[M-H]- 461.69810 175.1
[M+NH4]+ 480.73920 180.6
[M+K]+ 501.66854 161.7
[M+H-H2O]+ 445.70264 189.2
[M+HCOO]- 507.70358 176.3
[M+CH3COO]- 521.71923 235.4
[M+Na-2H]- 483.68005 171.7
[M]+ 462.70483 209.8
[M]- 462.70593 209.8
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

patents stripe