CID 134812252

Bbtoac

Structural Information

Molecular Formula
C10H8O2S
SMILES
CC(=O)O/C=C/C#CC1=CC=CS1
InChI
InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+
InChIKey
CNZCVNNPCHACGO-XVNBXDOJSA-N
Compound name
[(E)-4-thiophen-2-ylbut-1-en-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03178 149.2
[M+Na]+ 215.01372 160.2
[M-H]- 191.01722 152.3
[M+NH4]+ 210.05832 169.0
[M+K]+ 230.98766 156.0
[M+H-H2O]+ 175.02176 137.8
[M+HCOO]- 237.02270 163.4
[M+CH3COO]- 251.03835 185.6
[M+Na-2H]- 212.99917 149.1
[M]+ 192.02395 146.9
[M]- 192.02505 146.9
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.