CID 134812253

Acoch2bbt

Structural Information

Molecular Formula
C11H10O2S
SMILES
CC(=O)OCC1=CC=C(S1)C#CC=C
InChI
InChI=1S/C11H10O2S/c1-3-4-5-10-6-7-11(14-10)8-13-9(2)12/h3,6-7H,1,8H2,2H3
InChIKey
FPMLRPJOZRESKN-UHFFFAOYSA-N
Compound name
(5-but-3-en-1-ynylthiophen-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04743 151.7
[M+Na]+ 229.02937 163.0
[M-H]- 205.03287 155.0
[M+NH4]+ 224.07397 171.3
[M+K]+ 245.00331 158.7
[M+H-H2O]+ 189.03741 140.5
[M+HCOO]- 251.03835 165.6
[M+CH3COO]- 265.05400 189.9
[M+Na-2H]- 227.01482 150.7
[M]+ 206.03960 150.2
[M]- 206.04070 150.2
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.