CID 10746

Monophen

Structural Information

Molecular Formula
C14H16I2O3
SMILES
C1CCC(C(C1)CC2=CC(=C(C(=C2)I)O)I)C(=O)O
InChI
InChI=1S/C14H16I2O3/c15-11-6-8(7-12(16)13(11)17)5-9-3-1-2-4-10(9)14(18)19/h6-7,9-10,17H,1-5H2,(H,18,19)
InChIKey
BGDIOASGXLPOBQ-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

485.91888 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.92616 176.7
[M+Na]+ 508.90810 167.8
[M-H]- 484.91160 167.9
[M+NH4]+ 503.95270 181.3
[M+K]+ 524.88204 176.2
[M+H-H2O]+ 468.91614 164.1
[M+HCOO]- 530.91708 182.3
[M+CH3COO]- 544.93273 214.6
[M+Na-2H]- 506.89355 158.9
[M]+ 485.91833 168.2
[M]- 485.91943 168.2
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