CID 79499

5-iodovanillin

Structural Information

Molecular Formula
C8H7IO3
SMILES
COC1=C(C(=CC(=C1)C=O)I)O
InChI
InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey
FBBCSYADXYILEH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-iodo-5-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

594
Patents

277.944 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.95128 142.6
[M+Na]+ 300.93322 145.4
[M-H]- 276.93672 138.8
[M+NH4]+ 295.97782 157.9
[M+K]+ 316.90716 149.4
[M+H-H2O]+ 260.94126 133.8
[M+HCOO]- 322.94220 161.3
[M+CH3COO]- 336.95785 186.0
[M+Na-2H]- 298.91867 135.9
[M]+ 277.94345 142.3
[M]- 277.94455 142.3
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