CID 45480353

859199-06-7

Structural Information

Molecular Formula
C7H7BrOS
SMILES
CC1=C(SC(=C1)C(=O)C)Br
InChI
InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
InChIKey
KQZYEQHMHCHZKP-UHFFFAOYSA-N
Compound name
1-(5-bromo-4-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

217.9401 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.94738 130.8
[M+Na]+ 240.92932 133.2
[M+NH4]+ 235.97392 136.4
[M+K]+ 256.90326 133.8
[M-H]- 216.93282 131.1
[M+Na-2H]- 238.91477 133.1
[M]+ 217.93955 130.4
[M]- 217.94065 130.4
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