CID 566339

3-butylthiophene

Structural Information

Molecular Formula
C8H12S
SMILES
CCCCC1=CSC=C1
InChI
InChI=1S/C8H12S/c1-2-3-4-8-5-6-9-7-8/h5-7H,2-4H2,1H3
InChIKey
KPOCSQCZXMATFR-UHFFFAOYSA-N
Compound name
3-butylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3817
Patents

140.06598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.07326 128.7
[M+Na]+ 163.05520 137.2
[M-H]- 139.05870 132.8
[M+NH4]+ 158.09980 153.0
[M+K]+ 179.02914 135.1
[M+H-H2O]+ 123.06324 123.8
[M+HCOO]- 185.06418 149.1
[M+CH3COO]- 199.07983 172.6
[M+Na-2H]- 161.04065 131.5
[M]+ 140.06543 131.4
[M]- 140.06653 131.4
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