CID 4644502

22230-46-2

Structural Information

Molecular Formula
C6Br5NO2
SMILES
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)[N+](=O)[O-]
InChI
InChI=1S/C6Br5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey
UBXJDBZRIYWPEF-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentabromo-6-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

512.5846 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.59188 176.8
[M+Na]+ 535.57382 184.0
[M-H]- 511.57732 180.4
[M+NH4]+ 530.61842 183.9
[M+K]+ 551.54776 171.5
[M+H-H2O]+ 495.58186 193.7
[M+HCOO]- 557.58280 180.2
[M+CH3COO]- 571.59845 244.6
[M+Na-2H]- 533.55927 175.9
[M]+ 512.58405 207.7
[M]- 512.58515 207.7
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