CID 574100

53119-25-8

Structural Information

Molecular Formula
C9H12OS
SMILES
CCCCC(=O)C1=CC=CS1
InChI
InChI=1S/C9H12OS/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
InChIKey
KJMPRCVRMAHTBR-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

34
Patents

168.06088 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 137.4
[M+Na]+ 191.05010 148.0
[M+NH4]+ 186.09470 146.7
[M+K]+ 207.02404 141.2
[M-H]- 167.05360 139.1
[M+Na-2H]- 189.03555 142.2
[M]+ 168.06033 139.8
[M]- 168.06143 139.8
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