CID 80580

3-iodo-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4INO4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])I)C(=O)O
InChI
InChI=1S/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKey
GFGURBBHVJTXDU-UHFFFAOYSA-N
Compound name
3-iodo-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

256
Patents

292.91852 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.92580 150.2
[M+Na]+ 315.90774 151.0
[M-H]- 291.91124 146.2
[M+NH4]+ 310.95234 163.5
[M+K]+ 331.88168 151.5
[M+H-H2O]+ 275.91578 145.3
[M+HCOO]- 337.91672 169.0
[M+CH3COO]- 351.93237 181.7
[M+Na-2H]- 313.89319 144.0
[M]+ 292.91797 146.0
[M]- 292.91907 146.0
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