CID 85563300

116368-68-4

Structural Information

Molecular Formula
C8H8O3S
SMILES
CC1=C(C=C(S1)C(=O)OC)C=O
InChI
InChI=1S/C8H8O3S/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3-4H,1-2H3
InChIKey
JZWQZIVRWLNXRF-UHFFFAOYSA-N
Compound name
methyl 4-formyl-5-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01941 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 139.3
[M+Na]+ 207.00863 149.9
[M+NH4]+ 202.05323 147.3
[M+K]+ 222.98257 144.7
[M-H]- 183.01213 139.8
[M+Na-2H]- 204.99408 142.9
[M]+ 184.01886 141.2
[M]- 184.01996 141.2
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.