CID 70153

2-n-octylthiophene

Structural Information

Molecular Formula
C12H20S
SMILES
CCCCCCCCC1=CC=CS1
InChI
InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
InChIKey
GIFWAJGKWIDXMY-UHFFFAOYSA-N
Compound name
2-octylthiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2645
Patents

196.12857 Da
Monoisotopic Mass

5.5
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