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]+ 185.02669 137.5
[M+Na]+ 207.00863 146.7
[M-H]- 183.01213 141.9
[M+NH4]+ 202.05323 159.9
[M+K]+ 222.98257 145.1
[M+H-H2O]+ 167.01667 132.5
[M+HCOO]- 229.01761 157.9
[M+CH3COO]- 243.03326 177.8
[M+Na-2H]- 204.99408 138.7
[M]+ 184.01886 142.7
[M]- 184.01996 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

No patent data available for this compound.