CID 200608

3-(6-iodothymyloxy)-1,2-propanediol

Structural Information

Molecular Formula
C13H19IO3
SMILES
CC1=CC(=C(C=C1I)C(C)C)OCC(CO)O
InChI
InChI=1S/C13H19IO3/c1-8(2)11-5-12(14)9(3)4-13(11)17-7-10(16)6-15/h4-5,8,10,15-16H,6-7H2,1-3H3
InChIKey
GGWQOPGJOUJJOK-UHFFFAOYSA-N
Compound name
3-(4-iodo-5-methyl-2-propan-2-ylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0379 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04518 169.8
[M+Na]+ 373.02712 169.3
[M-H]- 349.03062 163.9
[M+NH4]+ 368.07172 181.6
[M+K]+ 389.00106 172.9
[M+H-H2O]+ 333.03516 160.3
[M+HCOO]- 395.03610 183.3
[M+CH3COO]- 409.05175 200.3
[M+Na-2H]- 371.01257 157.4
[M]+ 350.03735 168.9
[M]- 350.03845 168.9
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

No patent data available for this compound.