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
3
Annotation Hits

1
References

37
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 136.9
[M+Na]+ 191.05010 144.7
[M-H]- 167.05360 140.8
[M+NH4]+ 186.09470 159.8
[M+K]+ 207.02404 142.6
[M+H-H2O]+ 151.05814 131.6
[M+HCOO]- 213.05908 156.3
[M+CH3COO]- 227.07473 177.4
[M+Na-2H]- 189.03555 138.0
[M]+ 168.06033 140.0
[M]- 168.06143 140.0
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