CID 638585

3-bromo-2,5-dimethylthiophene

Structural Information

Molecular Formula
C6H7BrS
SMILES
CC1=CC(=C(S1)C)Br
InChI
InChI=1S/C6H7BrS/c1-4-3-6(7)5(2)8-4/h3H,1-2H3
InChIKey
UODXWHPNUCOZEZ-UHFFFAOYSA-N
Compound name
3-bromo-2,5-dimethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

189.94518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.95246 124.7
[M+Na]+ 212.93440 139.5
[M-H]- 188.93790 132.5
[M+NH4]+ 207.97900 151.2
[M+K]+ 228.90834 128.7
[M+H-H2O]+ 172.94244 126.5
[M+HCOO]- 234.94338 143.7
[M+CH3COO]- 248.95903 179.5
[M+Na-2H]- 210.91985 129.3
[M]+ 189.94463 145.9
[M]- 189.94573 145.9
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