CID 2769638

3-hexadecylthiophene

Structural Information

Molecular Formula
C20H36S
SMILES
CCCCCCCCCCCCCCCCC1=CSC=C1
InChI
InChI=1S/C20H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h17-19H,2-16H2,1H3
InChIKey
FRVZSODZVJPMKO-UHFFFAOYSA-N
Compound name
3-hexadecylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

308.25378 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.26106 182.1
[M+Na]+ 331.24300 185.3
[M-H]- 307.24650 183.7
[M+NH4]+ 326.28760 199.5
[M+K]+ 347.21694 180.1
[M+H-H2O]+ 291.25104 174.6
[M+HCOO]- 353.25198 198.5
[M+CH3COO]- 367.26763 208.5
[M+Na-2H]- 329.22845 178.7
[M]+ 308.25323 189.0
[M]- 308.25433 189.0
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