CID 11171208

3-methyl-1-(thiophen-2-yl)butan-1-one

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)CC(=O)C1=CC=CS1
InChI
InChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKey
HPNIWPZCGICRIJ-UHFFFAOYSA-N
Compound name
3-methyl-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

168.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 137.3
[M+Na]+ 191.05010 144.8
[M-H]- 167.05360 141.3
[M+NH4]+ 186.09470 160.2
[M+K]+ 207.02404 143.2
[M+H-H2O]+ 151.05814 132.1
[M+HCOO]- 213.05908 155.6
[M+CH3COO]- 227.07473 178.2
[M+Na-2H]- 189.03555 137.3
[M]+ 168.06033 139.8
[M]- 168.06143 139.8
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

patents stripe