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]+ 303.94652 151.4
[M+Na]+ 325.92846 156.1
[M+NH4]+ 320.97306 151.4
[M+K]+ 341.90240 151.2
[M-H]- 301.93196 139.9
[M+Na-2H]- 323.91391 142.7
[M]+ 302.93869 147.0
[M]- 302.93979 147.0
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