CID 12289737

10531-42-7

Structural Information

Molecular Formula
C7H7BrOS
SMILES
CC1=CC=C(S1)C(=O)CBr
InChI
InChI=1S/C7H7BrOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3
InChIKey
WIEZPKHDQRZMCI-UHFFFAOYSA-N
Compound name
2-bromo-1-(5-methylthiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

217.9401 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.94738 131.1
[M+Na]+ 240.92932 133.2
[M+NH4]+ 235.97392 136.7
[M+K]+ 256.90326 133.6
[M-H]- 216.93282 131.4
[M+Na-2H]- 238.91477 133.6
[M]+ 217.93955 130.6
[M]- 217.94065 130.6
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