CID 3070265

Anthranilic acid, 3,5-diiodo-n-hexanoyl-

Structural Information

Molecular Formula
C13H15I2NO3
SMILES
CCCCCC(=O)NC1=C(C=C(C=C1I)I)C(=O)O
InChI
InChI=1S/C13H15I2NO3/c1-2-3-4-5-11(17)16-12-9(13(18)19)6-8(14)7-10(12)15/h6-7H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKey
JIWNGRQDPJTDAQ-UHFFFAOYSA-N
Compound name
2-(hexanoylamino)-3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.91415 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.92143 181.1
[M+Na]+ 509.90337 173.0
[M-H]- 485.90687 171.6
[M+NH4]+ 504.94797 186.3
[M+K]+ 525.87731 182.1
[M+H-H2O]+ 469.91141 168.6
[M+HCOO]- 531.91235 190.6
[M+CH3COO]- 545.92800 219.2
[M+Na-2H]- 507.88882 163.6
[M]+ 486.91360 177.3
[M]- 486.91470 177.3
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

patents stripe