CID 15345429

3-pentylthiophene

Structural Information

Molecular Formula
C9H14S
SMILES
CCCCCC1=CSC=C1
InChI
InChI=1S/C9H14S/c1-2-3-4-5-9-6-7-10-8-9/h6-8H,2-5H2,1H3
InChIKey
PIQKSZYJGUXAQF-UHFFFAOYSA-N
Compound name
3-pentylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

543
Patents

154.08162 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.08890 133.3
[M+Na]+ 177.07084 141.3
[M-H]- 153.07434 137.1
[M+NH4]+ 172.11544 157.0
[M+K]+ 193.04478 139.0
[M+H-H2O]+ 137.07888 128.1
[M+HCOO]- 199.07982 153.3
[M+CH3COO]- 213.09547 175.7
[M+Na-2H]- 175.05629 135.5
[M]+ 154.08107 136.3
[M]- 154.08217 136.3
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