CID 118432889

Rac-(1r,2r)-2-(5-bromothiophen-3-yl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C8H7BrO2S
SMILES
C1[C@H]([C@@H]1C(=O)O)C2=CSC(=C2)Br
InChI
InChI=1S/C8H7BrO2S/c9-7-1-4(3-12-7)5-2-6(5)8(10)11/h1,3,5-6H,2H2,(H,10,11)/t5-,6+/m0/s1
InChIKey
WPMXSYQGUFJOPQ-NTSWFWBYSA-N
Compound name
trans-(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

245.93501 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.942286 134.7
[M+Na]+ 268.924228 149.2
[M-H]- 244.927734 144.3
[M+NH4]+ 263.968833 153.2
[M+K]+ 284.898168 137.0
[M+H-H2O]+ 228.932270 135.3
[M+HCOO]- 290.933211 151.7
[M+CH3COO]- 304.948861 187.9
[M+Na-2H]- 266.909676 137.8
[M]+ 245.93446142 156.4
[M]- 245.93555858 156.4
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