CID 13120586

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

Structural Information

Molecular Formula
C9H10O3S
SMILES
COC(=O)CCC1=CC=C(S1)C=O
InChI
InChI=1S/C9H10O3S/c1-12-9(11)5-4-7-2-3-8(6-10)13-7/h2-3,6H,4-5H2,1H3
InChIKey
CXZKRTVZHMXNJD-UHFFFAOYSA-N
Compound name
methyl 3-(5-formylthiophen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

198.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.04234 142.1
[M+Na]+ 221.02428 150.8
[M-H]- 197.02778 146.3
[M+NH4]+ 216.06888 163.9
[M+K]+ 236.99822 149.0
[M+H-H2O]+ 181.03232 136.8
[M+HCOO]- 243.03326 162.1
[M+CH3COO]- 257.04891 180.8
[M+Na-2H]- 219.00973 142.8
[M]+ 198.03451 147.6
[M]- 198.03561 147.6
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