CID 43155246

1-(3,5,7-trimethyl-1-benzothiophen-2-yl)ethan-1-one

Structural Information

Molecular Formula
C13H14OS
SMILES
CC1=CC(=C2C(=C1)C(=C(S2)C(=O)C)C)C
InChI
InChI=1S/C13H14OS/c1-7-5-8(2)12-11(6-7)9(3)13(15-12)10(4)14/h5-6H,1-4H3
InChIKey
UTXTVLXQRMVZQV-UHFFFAOYSA-N
Compound name
1-(3,5,7-trimethyl-1-benzothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.07654 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08382 145.3
[M+Na]+ 241.06576 157.4
[M-H]- 217.06926 151.7
[M+NH4]+ 236.11036 168.6
[M+K]+ 257.03970 153.5
[M+H-H2O]+ 201.07380 140.9
[M+HCOO]- 263.07474 164.8
[M+CH3COO]- 277.09039 190.9
[M+Na-2H]- 239.05121 146.3
[M]+ 218.07599 151.9
[M]- 218.07709 151.9
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.