CID 204459

Brn 1546727

Structural Information

Molecular Formula
C16H23I2NO3
SMILES
C1=C(C(=O)C(=CN1CCCCCCCCCCC(=O)O)I)I
InChI
InChI=1S/C16H23I2NO3/c17-13-11-19(12-14(18)16(13)22)10-8-6-4-2-1-3-5-7-9-15(20)21/h11-12H,1-10H2,(H,20,21)
InChIKey
YWCQZPLOPABSQV-UHFFFAOYSA-N
Compound name
11-(3,5-diiodo-4-oxopyridin-1-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.97675 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.98403 188.7
[M+Na]+ 553.96597 180.4
[M-H]- 529.96947 177.4
[M+NH4]+ 549.01057 191.7
[M+K]+ 569.93991 188.3
[M+H-H2O]+ 513.97401 175.2
[M+HCOO]- 575.97495 196.4
[M+CH3COO]- 589.99060 224.1
[M+Na-2H]- 551.95142 171.1
[M]+ 530.97620 187.3
[M]- 530.97730 187.3
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

No patent data available for this compound.