CID 15116

3-acetylthiophene

Structural Information

Molecular Formula
C6H6OS
SMILES
CC(=O)C1=CSC=C1
InChI
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
InChIKey
RNIDWJDZNNVFDY-UHFFFAOYSA-N
Compound name
1-thiophen-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1697
Patents

126.01394 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.02122 123.1
[M+Na]+ 149.00316 132.3
[M-H]- 125.00666 127.6
[M+NH4]+ 144.04776 147.7
[M+K]+ 164.97710 131.0
[M+H-H2O]+ 109.01120 118.5
[M+HCOO]- 171.01214 143.5
[M+CH3COO]- 185.02779 168.3
[M+Na-2H]- 146.98861 125.8
[M]+ 126.01339 125.1
[M]- 126.01449 125.1
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