CID 81346046

Akos019918681

Structural Information

Molecular Formula
C14H8INO3
SMILES
C1=CC(=C2C(=C1)N=C(O2)C3=CC=C(C=C3)I)C(=O)O
InChI
InChI=1S/C14H8INO3/c15-9-6-4-8(5-7-9)13-16-11-3-1-2-10(14(17)18)12(11)19-13/h1-7H,(H,17,18)
InChIKey
JDUJTHTVYNLLGA-UHFFFAOYSA-N
Compound name
2-(4-iodophenyl)-1,3-benzoxazole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.9549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.96218 167.5
[M+Na]+ 387.94412 174.9
[M+NH4]+ 382.98872 171.1
[M+K]+ 403.91806 173.4
[M-H]- 363.94762 165.7
[M+Na-2H]- 385.92957 162.0
[M]+ 364.95435 167.1
[M]- 364.95545 167.1
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.