CID 2775365

1-(3,5-dimethyl-2-thienyl)ethan-1-one

Structural Information

Molecular Formula
C8H10OS
SMILES
CC1=CC(=C(S1)C(=O)C)C
InChI
InChI=1S/C8H10OS/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3
InChIKey
FMKRVVWJCNTZMK-UHFFFAOYSA-N
Compound name
1-(3,5-dimethylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

154.04524 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.052516 130.1
[M+Na]+ 177.034458 140.1
[M-H]- 153.037964 134.9
[M+NH4]+ 172.079063 154.2
[M+K]+ 193.008398 138.2
[M+H-H2O]+ 137.042500 125.7
[M+HCOO]- 199.043441 149.8
[M+CH3COO]- 213.059091 176.6
[M+Na-2H]- 175.019906 130.6
[M]+ 154.04469142 133.6
[M]- 154.04578858 133.6
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