CID 12792389

3-bromo-4-ethylthiophene

Structural Information

Molecular Formula
C6H7BrS
SMILES
CCC1=CSC=C1Br
InChI
InChI=1S/C6H7BrS/c1-2-5-3-8-4-6(5)7/h3-4H,2H2,1H3
InChIKey
JWJMTWJFLICWGJ-UHFFFAOYSA-N
Compound name
3-bromo-4-ethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 125.6
[M+Na]+ 212.93440 139.7
[M-H]- 188.93790 133.1
[M+NH4]+ 207.97900 151.8
[M+K]+ 228.90834 128.9
[M+H-H2O]+ 172.94244 127.2
[M+HCOO]- 234.94338 144.7
[M+CH3COO]- 248.95903 178.5
[M+Na-2H]- 210.91985 130.8
[M]+ 189.94463 146.5
[M]- 189.94573 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe