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]+ 358.98873 163.8
[M+Na]+ 380.97067 165.0
[M-H]- 356.97417 160.4
[M+NH4]+ 376.01527 173.2
[M+K]+ 396.94461 168.6
[M+H-H2O]+ 340.97871 152.1
[M+HCOO]- 402.97965 179.0
[M+CH3COO]- 416.99530 198.0
[M+Na-2H]- 378.95612 155.6
[M]+ 357.98090 163.6
[M]- 357.98200 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.