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
(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

245.93501 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.94229 134.7
[M+Na]+ 268.92423 149.2
[M-H]- 244.92773 144.3
[M+NH4]+ 263.96883 153.2
[M+K]+ 284.89817 137.0
[M+H-H2O]+ 228.93227 135.3
[M+HCOO]- 290.93321 151.7
[M+CH3COO]- 304.94886 187.9
[M+Na-2H]- 266.90968 137.8
[M]+ 245.93446 156.4
[M]- 245.93556 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