CID 78638

2,5-diacetylthiophene

Structural Information

Molecular Formula
C8H8O2S
SMILES
CC(=O)C1=CC=C(S1)C(=O)C
InChI
InChI=1S/C8H8O2S/c1-5(9)7-3-4-8(11-7)6(2)10/h3-4H,1-2H3
InChIKey
ATLWDAOOUUVIKP-UHFFFAOYSA-N
Compound name
1-(5-acetylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

168.0245 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 134.1
[M+Na]+ 191.01372 143.0
[M-H]- 167.01722 138.6
[M+NH4]+ 186.05832 157.1
[M+K]+ 206.98766 141.5
[M+H-H2O]+ 151.02176 129.3
[M+HCOO]- 213.02270 153.2
[M+CH3COO]- 227.03835 177.3
[M+Na-2H]- 188.99917 134.1
[M]+ 168.02395 137.3
[M]- 168.02505 137.3
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

patents stripe