CID 3060061

77614-39-2

Structural Information

Molecular Formula
C14H11BrO3S
SMILES
CC(C1=CC=C(C=C1)C(=O)C2=CC=C(S2)Br)C(=O)O
InChI
InChI=1S/C14H11BrO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)
InChIKey
MIDVSBUJTYXYLJ-UHFFFAOYSA-N
Compound name
2-[4-(5-bromothiophene-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.96124 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.968516 164.0
[M+Na]+ 360.950458 174.9
[M-H]- 336.953964 172.6
[M+NH4]+ 355.995063 183.0
[M+K]+ 376.924398 163.1
[M+H-H2O]+ 320.958500 164.3
[M+HCOO]- 382.959441 178.6
[M+CH3COO]- 396.975091 201.5
[M+Na-2H]- 358.935906 163.6
[M]+ 337.96069142 184.8
[M]- 337.96178858 184.8
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.