CID 45791831

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

Structural Information

Molecular Formula
C9H7BrN2O3S
SMILES
C1=C(SC=C1Br)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C9H7BrN2O3S/c10-5-3-6(16-4-5)9-11-7(15-12-9)1-2-8(13)14/h3-4H,1-2H2,(H,13,14)
InChIKey
PYAKZMXFESFQTN-UHFFFAOYSA-N
Compound name
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.93607 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.94335 149.1
[M+Na]+ 324.92529 164.0
[M-H]- 300.92879 157.3
[M+NH4]+ 319.96989 168.2
[M+K]+ 340.89923 154.1
[M+H-H2O]+ 284.93333 149.7
[M+HCOO]- 346.93427 166.5
[M+CH3COO]- 360.94992 191.8
[M+Na-2H]- 322.91074 152.2
[M]+ 301.93552 173.7
[M]- 301.93662 173.7
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

No patent data available for this compound.