CID 566852

3-octylthiophene

Structural Information

Molecular Formula
C12H20S
SMILES
CCCCCCCCC1=CSC=C1
InChI
InChI=1S/C12H20S/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
InChIKey
WQYWXQCOYRZFAV-UHFFFAOYSA-N
Compound name
3-octylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

4289
Patents

196.12857 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.13585 146.8
[M+Na]+ 219.11779 153.5
[M-H]- 195.12129 150.0
[M+NH4]+ 214.16239 168.8
[M+K]+ 235.09173 150.4
[M+H-H2O]+ 179.12583 141.0
[M+HCOO]- 241.12677 165.9
[M+CH3COO]- 255.14242 184.7
[M+Na-2H]- 217.10324 147.5
[M]+ 196.12802 150.9
[M]- 196.12912 150.9
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