CID 137875

2,4,5-tribromotoluene

Structural Information

Molecular Formula
C7H5Br3
SMILES
CC1=CC(=C(C=C1Br)Br)Br
InChI
InChI=1S/C7H5Br3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
InChIKey
KZZJNNUPNNBCCH-UHFFFAOYSA-N
Compound name
1,2,4-tribromo-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

325.79413 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.80141 133.1
[M+Na]+ 348.78335 142.3
[M-H]- 324.78685 139.1
[M+NH4]+ 343.82795 149.1
[M+K]+ 364.75729 127.1
[M+H-H2O]+ 308.79139 148.5
[M+HCOO]- 370.79233 144.1
[M+CH3COO]- 384.80798 217.8
[M+Na-2H]- 346.76880 139.3
[M]+ 325.79358 174.0
[M]- 325.79468 174.0
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