CID 65511

Butyl 4-hydroxy-3,5-diiodobenzoate

Structural Information

Molecular Formula
C11H12I2O3
SMILES
CCCCOC(=O)C1=CC(=C(C(=C1)I)O)I
InChI
InChI=1S/C11H12I2O3/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,14H,2-4H2,1H3
InChIKey
AKPGOBAFPMFHET-UHFFFAOYSA-N
Compound name
butyl 4-hydroxy-3,5-diiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

445.8876 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.89488 166.4
[M+Na]+ 468.87682 159.8
[M-H]- 444.88032 157.1
[M+NH4]+ 463.92142 173.5
[M+K]+ 484.85076 169.3
[M+H-H2O]+ 428.88486 154.6
[M+HCOO]- 490.88580 176.5
[M+CH3COO]- 504.90145 210.4
[M+Na-2H]- 466.86227 151.0
[M]+ 445.88705 163.8
[M]- 445.88815 163.8
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