CID 15112294

2-(5-bromothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
CC(C1=CC=C(S1)Br)C(=O)O
InChI
InChI=1S/C7H7BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-4H,1H3,(H,9,10)
InChIKey
MFVPTFUXSSLCTE-UHFFFAOYSA-N
Compound name
2-(5-bromothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

233.93501 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.94229 137.7
[M+Na]+ 256.92423 150.0
[M-H]- 232.92773 143.6
[M+NH4]+ 251.96883 161.0
[M+K]+ 272.89817 139.0
[M+H-H2O]+ 216.93227 138.8
[M+HCOO]- 278.93321 153.4
[M+CH3COO]- 292.94886 183.1
[M+Na-2H]- 254.90968 139.8
[M]+ 233.93446 157.8
[M]- 233.93556 157.8
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

patents stripe