CID 134812254

Bbt(oac)2

Structural Information

Molecular Formula
C12H12O4S
SMILES
CC(=O)OCC(C#CC1=CC=CS1)OC(=O)C
InChI
InChI=1S/C12H12O4S/c1-9(13)15-8-11(16-10(2)14)5-6-12-4-3-7-17-12/h3-4,7,11H,8H2,1-2H3
InChIKey
RCNINEVKEXQMGM-UHFFFAOYSA-N
Compound name
(2-acetyloxy-4-thiophen-2-ylbut-3-ynyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.04562 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05290 164.4
[M+Na]+ 275.03484 173.5
[M-H]- 251.03834 167.1
[M+NH4]+ 270.07944 181.6
[M+K]+ 291.00878 170.8
[M+H-H2O]+ 235.04288 152.4
[M+HCOO]- 297.04382 176.5
[M+CH3COO]- 311.05947 196.0
[M+Na-2H]- 273.02029 161.6
[M]+ 252.04507 164.1
[M]- 252.04617 164.1
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.