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

68
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 132.1
[M+Na]+ 240.92932 146.2
[M-H]- 216.93282 139.7
[M+NH4]+ 235.97392 157.2
[M+K]+ 256.90326 135.3
[M+H-H2O]+ 200.93736 133.5
[M+HCOO]- 262.93830 150.1
[M+CH3COO]- 276.95395 184.0
[M+Na-2H]- 238.91477 135.1
[M]+ 217.93955 153.6
[M]- 217.94065 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