CID 11807503

3-amino-4-iodobenzoic acid

Structural Information

Molecular Formula
C7H6INO2
SMILES
C1=CC(=C(C=C1C(=O)O)N)I
InChI
InChI=1S/C7H6INO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey
MLHDNXRHJMQUOY-UHFFFAOYSA-N
Compound name
3-amino-4-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

262.94434 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.95162 143.7
[M+Na]+ 285.93356 145.0
[M-H]- 261.93706 139.3
[M+NH4]+ 280.97816 158.6
[M+K]+ 301.90750 148.7
[M+H-H2O]+ 245.94160 134.6
[M+HCOO]- 307.94254 161.8
[M+CH3COO]- 321.95819 184.9
[M+Na-2H]- 283.91901 135.9
[M]+ 262.94379 139.0
[M]- 262.94489 139.0
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