CID 57638

Hippuric acid, 3,5-diiodo-4-propoxy-

Structural Information

Molecular Formula
C12H13I2NO4
SMILES
CCCOC1=C(C=C(C=C1I)C(=O)NCC(=O)O)I
InChI
InChI=1S/C12H13I2NO4/c1-2-3-19-11-8(13)4-7(5-9(11)14)12(18)15-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,15,18)(H,16,17)
InChIKey
OXWFOWCVYQQCRT-UHFFFAOYSA-N
Compound name
2-[(3,5-diiodo-4-propoxybenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.8934 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.90068 181.2
[M+Na]+ 511.88262 173.3
[M-H]- 487.88612 171.8
[M+NH4]+ 506.92722 186.3
[M+K]+ 527.85656 183.0
[M+H-H2O]+ 471.89066 168.6
[M+HCOO]- 533.89160 191.1
[M+CH3COO]- 547.90725 218.5
[M+Na-2H]- 509.86807 164.1
[M]+ 488.89285 178.2
[M]- 488.89395 178.2
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.