CID 57657466

Methyl 5-cyano-2-hydroxy-3-iodobenzoate

Structural Information

Molecular Formula
C9H6INO3
SMILES
COC(=O)C1=C(C(=CC(=C1)C#N)I)O
InChI
InChI=1S/C9H6INO3/c1-14-9(13)6-2-5(4-11)3-7(10)8(6)12/h2-3,12H,1H3
InChIKey
FGMFBRLHPGSMEG-UHFFFAOYSA-N
Compound name
methyl 5-cyano-2-hydroxy-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

302.93924 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.946516 151.6
[M+Na]+ 325.928458 156.1
[M-H]- 301.931964 148.2
[M+NH4]+ 320.973063 164.4
[M+K]+ 341.902398 159.0
[M+H-H2O]+ 285.936500 136.9
[M+HCOO]- 347.937441 166.1
[M+CH3COO]- 361.953091 201.2
[M+Na-2H]- 323.913906 144.1
[M]+ 302.93869142 146.2
[M]- 302.93978858 146.2
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