CID 101415390

Methyl 5-(1-propyn-1-yl)-2-thiophenepropanoate

Structural Information

Molecular Formula
C11H12O2S
SMILES
CC#CC1=CC=C(S1)CCC(=O)OC
InChI
InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
InChIKey
UOKDPAAQNNWFSY-UHFFFAOYSA-N
Compound name
methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06308 151.1
[M+Na]+ 231.04502 162.0
[M-H]- 207.04852 154.3
[M+NH4]+ 226.08962 170.6
[M+K]+ 247.01896 158.3
[M+H-H2O]+ 191.05306 139.8
[M+HCOO]- 253.05400 164.9
[M+CH3COO]- 267.06965 191.3
[M+Na-2H]- 229.03047 150.2
[M]+ 208.05525 150.3
[M]- 208.05635 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.