CID 1829

Novo nordisk a/s compound

Structural Information

Molecular Formula
C9H6INO5
SMILES
C1=CC(=C(C=C1I)C(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKey
SHSWHSQPJKMCPN-UHFFFAOYSA-N
Compound name
5-iodo-2-(oxaloamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

334.92908 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.93636 161.2
[M+Na]+ 357.91830 161.0
[M-H]- 333.92180 155.8
[M+NH4]+ 352.96290 172.4
[M+K]+ 373.89224 165.4
[M+H-H2O]+ 317.92634 151.5
[M+HCOO]- 379.92728 176.8
[M+CH3COO]- 393.94293 194.1
[M+Na-2H]- 355.90375 150.5
[M]+ 334.92853 157.7
[M]- 334.92963 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe