CID 54431105

Methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate

Structural Information

Molecular Formula
C9H8O2S
SMILES
CC1=CC=C(S1)C#CC(=O)OC
InChI
InChI=1S/C9H8O2S/c1-7-3-4-8(12-7)5-6-9(10)11-2/h3-4H,1-2H3
InChIKey
WHNUBVYWDBNSHB-UHFFFAOYSA-N
Compound name
methyl 3-(5-methylthiophen-2-yl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

180.0245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 143.6
[M+Na]+ 203.01372 155.3
[M-H]- 179.01722 147.1
[M+NH4]+ 198.05832 164.1
[M+K]+ 218.98766 152.1
[M+H-H2O]+ 163.02176 132.6
[M+HCOO]- 225.02270 157.9
[M+CH3COO]- 239.03835 185.3
[M+Na-2H]- 200.99917 143.6
[M]+ 180.02395 142.0
[M]- 180.02505 142.0
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