CID 10754854

2-bromo-3-n-octylthiophene

Structural Information

Molecular Formula
C12H19BrS
SMILES
CCCCCCCCC1=C(SC=C1)Br
InChI
InChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
InChIKey
ISONQKSIWXLJOQ-UHFFFAOYSA-N
Compound name
2-bromo-3-octylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

274.0391 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04638 152.8
[M+Na]+ 297.02832 164.3
[M-H]- 273.03182 159.1
[M+NH4]+ 292.07292 175.7
[M+K]+ 313.00226 152.0
[M+H-H2O]+ 257.03636 153.1
[M+HCOO]- 319.03730 169.9
[M+CH3COO]- 333.05295 195.3
[M+Na-2H]- 295.01377 154.8
[M]+ 274.03855 175.5
[M]- 274.03965 175.5
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