CID 580407

59303-13-8

Structural Information

Molecular Formula
C8H10OS
SMILES
CCC(=O)C1=CC=C(S1)C
InChI
InChI=1S/C8H10OS/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
InChIKey
ROPOMQPSWIOWSN-UHFFFAOYSA-N
Compound name
1-(5-methylthiophen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

154.04524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.05252 131.3
[M+Na]+ 177.03446 140.4
[M-H]- 153.03796 135.7
[M+NH4]+ 172.07906 155.1
[M+K]+ 193.00840 138.6
[M+H-H2O]+ 137.04250 126.5
[M+HCOO]- 199.04344 151.0
[M+CH3COO]- 213.05909 175.4
[M+Na-2H]- 175.01991 132.3
[M]+ 154.04469 134.4
[M]- 154.04579 134.4
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