CID 204708

Wv 808

Structural Information

Molecular Formula
C16H25ClINO
SMILES
CCN(CCOC1=C(C=C(C(=C1)C)Cl)C(C)C)CCI
InChI
InChI=1S/C16H25ClINO/c1-5-19(7-6-18)8-9-20-16-10-13(4)15(17)11-14(16)12(2)3/h10-12H,5-9H2,1-4H3
InChIKey
TWCBRJDQOXSIEJ-UHFFFAOYSA-N
Compound name
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-ethyl-N-(2-iodoethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.06693 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07421 183.4
[M+Na]+ 432.05615 183.0
[M-H]- 408.05965 180.7
[M+NH4]+ 427.10075 195.6
[M+K]+ 448.03009 185.3
[M+H-H2O]+ 392.06419 173.4
[M+HCOO]- 454.06513 196.5
[M+CH3COO]- 468.08078 220.1
[M+Na-2H]- 430.04160 171.0
[M]+ 409.06638 187.4
[M]- 409.06748 187.4
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.