CID 40341

M-iodohippuric acid

Structural Information

Molecular Formula
C9H8INO3
SMILES
C1=CC(=CC(=C1)I)C(=O)NCC(=O)O
InChI
InChI=1S/C9H8INO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey
JFJVYCLGHWPODH-UHFFFAOYSA-N
Compound name
2-[(3-iodobenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

304.9549 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.962176 155.3
[M+Na]+ 327.944118 154.8
[M-H]- 303.947624 150.7
[M+NH4]+ 322.988723 168.3
[M+K]+ 343.918058 158.8
[M+H-H2O]+ 287.952160 145.4
[M+HCOO]- 349.953101 172.7
[M+CH3COO]- 363.968751 191.5
[M+Na-2H]- 325.929566 146.8
[M]+ 304.95435142 151.8
[M]- 304.95544858 151.8
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