CID 3050386

2(3h)-thiophenone, 5-propyl-

Structural Information

Molecular Formula
C7H10OS
SMILES
CCCC1=CCC(=O)S1
InChI
InChI=1S/C7H10OS/c1-2-3-6-4-5-7(8)9-6/h4H,2-3,5H2,1H3
InChIKey
UQIZQPHTUWEMOL-UHFFFAOYSA-N
Compound name
5-propyl-3H-thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

142.04524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.052516 128.1
[M+Na]+ 165.034458 136.9
[M-H]- 141.037964 132.3
[M+NH4]+ 160.079063 152.4
[M+K]+ 181.008398 135.2
[M+H-H2O]+ 125.042500 123.5
[M+HCOO]- 187.043441 147.7
[M+CH3COO]- 201.059091 172.0
[M+Na-2H]- 163.019906 129.9
[M]+ 142.04469142 130.1
[M]- 142.04578858 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe