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]+ 333.03462 163.7
[M+Na]+ 355.01656 163.5
[M-H]- 331.02006 160.1
[M+NH4]+ 350.06116 177.3
[M+K]+ 370.99050 167.5
[M+H-H2O]+ 315.02460 154.2
[M+HCOO]- 377.02554 179.6
[M+CH3COO]- 391.04119 198.4
[M+Na-2H]- 353.00201 155.7
[M]+ 332.02679 163.6
[M]- 332.02789 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