CID 155819865

Rac-1-[(1r,2r)-2-(5-bromothiophen-3-yl)cyclopropyl]-2-chloroethan-1-one

Structural Information

Molecular Formula
C9H8BrClOS
SMILES
C1[C@H]([C@@H]1C(=O)CCl)C2=CSC(=C2)Br
InChI
InChI=1S/C9H8BrClOS/c10-9-1-5(4-13-9)6-2-7(6)8(12)3-11/h1,4,6-7H,2-3H2/t6-,7+/m0/s1
InChIKey
JZMXJEKDYDOHFO-NKWVEPMBSA-N
Compound name
1-[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropyl]-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.91678 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.92406 139.9
[M+Na]+ 300.90600 155.3
[M-H]- 276.90950 150.5
[M+NH4]+ 295.95060 158.7
[M+K]+ 316.87994 141.8
[M+H-H2O]+ 260.91404 141.0
[M+HCOO]- 322.91498 153.6
[M+CH3COO]- 336.93063 194.5
[M+Na-2H]- 298.89145 142.6
[M]+ 277.91623 163.8
[M]- 277.91733 163.8
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.