CID 566849

3-hexylthiophene

Structural Information

Molecular Formula
C10H16S
SMILES
CCCCCCC1=CSC=C1
InChI
InChI=1S/C10H16S/c1-2-3-4-5-6-10-7-8-11-9-10/h7-9H,2-6H2,1H3
InChIKey
JEDHEMYZURJGRQ-UHFFFAOYSA-N
Compound name
3-hexylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

10517
Patents

168.09727 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10455 137.8
[M+Na]+ 191.08649 145.4
[M-H]- 167.08999 141.4
[M+NH4]+ 186.13109 161.0
[M+K]+ 207.06043 142.8
[M+H-H2O]+ 151.09453 132.4
[M+HCOO]- 213.09547 157.5
[M+CH3COO]- 227.11112 178.7
[M+Na-2H]- 189.07194 139.5
[M]+ 168.09672 141.2
[M]- 168.09782 141.2
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