CID 12174739

3-bromo-2-ethylthiophene

Structural Information

Molecular Formula
C6H7BrS
SMILES
CCC1=C(C=CS1)Br
InChI
InChI=1S/C6H7BrS/c1-2-6-5(7)3-4-8-6/h3-4H,2H2,1H3
InChIKey
RYTVCWQIEVOLKY-UHFFFAOYSA-N
Compound name
3-bromo-2-ethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
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

literature stripe

Patent stripe

patents stripe