CID 81346046

2-(4-iodophenyl)-1,3-benzoxazole-7-carboxylic acid

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 161.5
[M+Na]+ 387.94412 165.0
[M-H]- 363.94762 160.9
[M+NH4]+ 382.98872 173.0
[M+K]+ 403.91806 167.6
[M+H-H2O]+ 347.95216 150.7
[M+HCOO]- 409.95310 178.4
[M+CH3COO]- 423.96875 170.4
[M+Na-2H]- 385.92957 155.6
[M]+ 364.95435 162.1
[M]- 364.95545 162.1
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.