CID 92525

56759-56-9

Structural Information

Molecular Formula
C7H5Br3O2
SMILES
CC1=C(C(=C(C(=C1Br)Br)O)O)Br
InChI
InChI=1S/C7H5Br3O2/c1-2-3(8)5(10)7(12)6(11)4(2)9/h11-12H,1H3
InChIKey
KMNDTYWRUVCTHV-UHFFFAOYSA-N
Compound name
3,4,6-tribromo-5-methylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

357.78397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.79125 137.7
[M+Na]+ 380.77319 146.5
[M-H]- 356.77669 142.2
[M+NH4]+ 375.81779 152.1
[M+K]+ 396.74713 130.6
[M+H-H2O]+ 340.78123 152.2
[M+HCOO]- 402.78217 146.8
[M+CH3COO]- 416.79782 218.5
[M+Na-2H]- 378.75864 142.1
[M]+ 357.78342 178.1
[M]- 357.78452 178.1
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