CID 58098291

2-bromo-3-(2-ethylhexyl)thiophene

Structural Information

Molecular Formula
C12H19BrS
SMILES
CCCCC(CC)CC1=C(SC=C1)Br
InChI
InChI=1S/C12H19BrS/c1-3-5-6-10(4-2)9-11-7-8-14-12(11)13/h7-8,10H,3-6,9H2,1-2H3
InChIKey
VWIAAXXJIUXUEC-UHFFFAOYSA-N
Compound name
2-bromo-3-(2-ethylhexyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

274.0391 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04638 153.8
[M+Na]+ 297.02832 165.0
[M-H]- 273.03182 160.2
[M+NH4]+ 292.07292 176.7
[M+K]+ 313.00226 153.1
[M+H-H2O]+ 257.03636 154.2
[M+HCOO]- 319.03730 169.9
[M+CH3COO]- 333.05295 196.0
[M+Na-2H]- 295.01377 154.8
[M]+ 274.03855 176.0
[M]- 274.03965 176.0
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