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

3
Patents

198.03506 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.042336 142.1
[M+Na]+ 221.024278 150.8
[M-H]- 197.027784 146.3
[M+NH4]+ 216.068883 163.9
[M+K]+ 236.998218 149.0
[M+H-H2O]+ 181.032320 136.8
[M+HCOO]- 243.033261 162.1
[M+CH3COO]- 257.048911 180.8
[M+Na-2H]- 219.009726 142.8
[M]+ 198.03451142 147.6
[M]- 198.03560858 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