CID 33679772

3-(5-bromothiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7BrO2S
SMILES
C1=C(SC(=C1)Br)CCC(=O)O
InChI
InChI=1S/C7H7BrO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1,3H,2,4H2,(H,9,10)
InChIKey
HTNISMQPJVTCDJ-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

233.93501 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.94229 137.1
[M+Na]+ 256.92423 149.7
[M-H]- 232.92773 142.8
[M+NH4]+ 251.96883 160.4
[M+K]+ 272.89817 138.2
[M+H-H2O]+ 216.93227 138.1
[M+HCOO]- 278.93321 153.8
[M+CH3COO]- 292.94886 182.3
[M+Na-2H]- 254.90968 140.2
[M]+ 233.93446 157.7
[M]- 233.93556 157.7
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