CID 3017801

2,3,5-tribromo-4-methylthiophene

Structural Information

Molecular Formula
C5H3Br3S
SMILES
CC1=C(SC(=C1Br)Br)Br
InChI
InChI=1S/C5H3Br3S/c1-2-3(6)5(8)9-4(2)7/h1H3
InChIKey
DTLNXOZXOZCNMX-UHFFFAOYSA-N
Compound name
2,3,5-tribromo-4-methylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

69
Patents

331.75055 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.757826 125.0
[M+Na]+ 354.739768 136.4
[M-H]- 330.743274 131.9
[M+NH4]+ 349.784373 142.8
[M+K]+ 370.713708 120.8
[M+H-H2O]+ 314.747810 140.9
[M+HCOO]- 376.748751 134.5
[M+CH3COO]- 390.764401 216.7
[M+Na-2H]- 352.725216 130.0
[M]+ 331.75000142 167.2
[M]- 331.75109858 167.2
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