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

69
Patents

217.9401 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.947376 132.1
[M+Na]+ 240.929318 146.2
[M-H]- 216.932824 139.7
[M+NH4]+ 235.973923 157.2
[M+K]+ 256.903258 135.3
[M+H-H2O]+ 200.937360 133.5
[M+HCOO]- 262.938301 150.1
[M+CH3COO]- 276.953951 184.0
[M+Na-2H]- 238.914766 135.1
[M]+ 217.93955142 153.6
[M]- 217.94064858 153.6
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