CID 4147844

1-[2-hydroxy-4-(3-iodopropoxy)-3-propylphenyl]ethanone

Structural Information

Molecular Formula
C14H19IO3
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCI
InChI
InChI=1S/C14H19IO3/c1-3-5-12-13(18-9-4-8-15)7-6-11(10(2)16)14(12)17/h6-7,17H,3-5,8-9H2,1-2H3
InChIKey
ITBCLTJCRPERNE-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-4-(3-iodopropoxy)-3-propylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

362.0379 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04518 171.7
[M+Na]+ 385.02712 171.7
[M-H]- 361.03062 166.9
[M+NH4]+ 380.07172 183.6
[M+K]+ 401.00106 174.8
[M+H-H2O]+ 345.03516 161.7
[M+HCOO]- 407.03610 187.4
[M+CH3COO]- 421.05175 203.8
[M+Na-2H]- 383.01257 160.6
[M]+ 362.03735 172.8
[M]- 362.03845 172.8
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