CID 47002543

4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

Structural Information

Molecular Formula
C12H11IN2O3
SMILES
C1=CC=C(C(=C1)C2=NN=C(O2)CCCC(=O)O)I
InChI
InChI=1S/C12H11IN2O3/c13-9-5-2-1-4-8(9)12-15-14-10(18-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKey
NQIJYLVZUJNRCI-UHFFFAOYSA-N
Compound name
4-[5-(2-iodophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.98145 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.988726 163.8
[M+Na]+ 380.970668 165.0
[M-H]- 356.974174 160.4
[M+NH4]+ 376.015273 173.2
[M+K]+ 396.944608 168.6
[M+H-H2O]+ 340.978710 152.1
[M+HCOO]- 402.979651 179.0
[M+CH3COO]- 416.995301 198.0
[M+Na-2H]- 378.956116 155.6
[M]+ 357.98090142 163.6
[M]- 357.98199858 163.6
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.