CID 2776976

2,2-dimethyl-1-(thiophen-2-yl)propan-1-one

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)(C)C(=O)C1=CC=CS1
InChI
InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChIKey
PMUOKYKJIKZPIR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

168.06088 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 137.2
[M+Na]+ 191.05010 145.6
[M-H]- 167.05360 141.5
[M+NH4]+ 186.09470 160.4
[M+K]+ 207.02404 143.9
[M+H-H2O]+ 151.05814 132.7
[M+HCOO]- 213.05908 155.2
[M+CH3COO]- 227.07473 176.9
[M+Na-2H]- 189.03555 139.2
[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

literature stripe

Patent stripe

patents stripe