CID 91882496

2-iodo-5-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H7IO4
SMILES
COC(=O)C1=CC(=C(C=C1)I)C(=O)O
InChI
InChI=1S/C9H7IO4/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
HOOAKBIDTVTQCG-UHFFFAOYSA-N
Compound name
2-iodo-5-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.9389 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.946176 150.4
[M+Na]+ 328.928118 151.6
[M-H]- 304.931624 146.3
[M+NH4]+ 323.972723 164.1
[M+K]+ 344.902058 156.3
[M+H-H2O]+ 288.936160 141.2
[M+HCOO]- 350.937101 167.3
[M+CH3COO]- 364.952751 189.9
[M+Na-2H]- 326.913566 141.5
[M]+ 305.93835142 149.5
[M]- 305.93944858 149.5
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

No patent data available for this compound.