CID 10471925

Tert-butyl 3-(4-iodophenyl)propanoate

Structural Information

Molecular Formula
C13H17IO2
SMILES
CC(C)(C)OC(=O)CCC1=CC=C(C=C1)I
InChI
InChI=1S/C13H17IO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKey
UOEYILQHHVNJIV-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4-iodophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

332.02734 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.034616 163.7
[M+Na]+ 355.016558 163.5
[M-H]- 331.020064 160.1
[M+NH4]+ 350.061163 177.3
[M+K]+ 370.990498 167.5
[M+H-H2O]+ 315.024600 154.2
[M+HCOO]- 377.025541 179.6
[M+CH3COO]- 391.041191 198.4
[M+Na-2H]- 353.002006 155.7
[M]+ 332.02679142 163.6
[M]- 332.02788858 163.6
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