CID 87202382

Methyl 2-(5-formylthiophen-3-yl)acetate

Structural Information

Molecular Formula
C8H8O3S
SMILES
COC(=O)CC1=CSC(=C1)C=O
InChI
InChI=1S/C8H8O3S/c1-11-8(10)3-6-2-7(4-9)12-5-6/h2,4-5H,3H2,1H3
InChIKey
LQTJNZYGCARVAO-UHFFFAOYSA-N
Compound name
methyl 2-(5-formylthiophen-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

184.01941 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 137.5
[M+Na]+ 207.008628 146.7
[M-H]- 183.012134 141.9
[M+NH4]+ 202.053233 159.9
[M+K]+ 222.982568 145.1
[M+H-H2O]+ 167.016670 132.5
[M+HCOO]- 229.017611 157.9
[M+CH3COO]- 243.033261 177.8
[M+Na-2H]- 204.994076 138.7
[M]+ 184.01886142 142.7
[M]- 184.01995858 142.7
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