CID 20995

2-pentylthiophene

Structural Information

Molecular Formula
C9H14S
SMILES
CCCCCC1=CC=CS1
InChI
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChIKey
NOYVOSGVFSEKPR-UHFFFAOYSA-N
Compound name
2-pentylthiophene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

3723
Patents

154.08162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.088896 133.3
[M+Na]+ 177.070838 141.3
[M-H]- 153.074344 137.1
[M+NH4]+ 172.115443 157.0
[M+K]+ 193.044778 139.0
[M+H-H2O]+ 137.078880 128.1
[M+HCOO]- 199.079821 153.3
[M+CH3COO]- 213.095471 175.7
[M+Na-2H]- 175.056286 135.5
[M]+ 154.08107142 136.3
[M]- 154.08216858 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