CID 818919

13191-40-7

Structural Information

Molecular Formula
C7H6Br2O2S
SMILES
C1=C(SC(=C1CCC(=O)O)Br)Br
InChI
InChI=1S/C7H6Br2O2S/c8-5-3-4(7(9)12-5)1-2-6(10)11/h3H,1-2H2,(H,10,11)
InChIKey
NQBVJBLOBCBRDY-UHFFFAOYSA-N
Compound name
3-(2,5-dibromothiophen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

311.84552 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.85280 136.1
[M+Na]+ 334.83474 148.7
[M-H]- 310.83824 142.7
[M+NH4]+ 329.87934 156.6
[M+K]+ 350.80868 132.4
[M+H-H2O]+ 294.84278 144.7
[M+HCOO]- 356.84372 148.5
[M+CH3COO]- 370.85937 201.1
[M+Na-2H]- 332.82019 139.8
[M]+ 311.84497 171.9
[M]- 311.84607 171.9
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