CID 64985223

Ethyl 2-(5-methylthiophen-3-yl)acetate

Structural Information

Molecular Formula
C9H12O2S
SMILES
CCOC(=O)CC1=CSC(=C1)C
InChI
InChI=1S/C9H12O2S/c1-3-11-9(10)5-8-4-7(2)12-6-8/h4,6H,3,5H2,1-2H3
InChIKey
JXBHLUBJEBFTIT-UHFFFAOYSA-N
Compound name
ethyl 2-(5-methylthiophen-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0558 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 139.7
[M+Na]+ 207.04502 148.3
[M-H]- 183.04852 143.9
[M+NH4]+ 202.08962 162.3
[M+K]+ 223.01896 146.7
[M+H-H2O]+ 167.05306 134.6
[M+HCOO]- 229.05400 159.3
[M+CH3COO]- 243.06965 179.7
[M+Na-2H]- 205.03047 140.3
[M]+ 184.05525 144.5
[M]- 184.05635 144.5
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

No patent data available for this compound.