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]+ 338.96852 164.0
[M+Na]+ 360.95046 174.9
[M-H]- 336.95396 172.6
[M+NH4]+ 355.99506 183.0
[M+K]+ 376.92440 163.1
[M+H-H2O]+ 320.95850 164.3
[M+HCOO]- 382.95944 178.6
[M+CH3COO]- 396.97509 201.5
[M+Na-2H]- 358.93591 163.6
[M]+ 337.96069 184.8
[M]- 337.96179 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.