CID 146019050

360059-33-2

Structural Information

Molecular Formula
C12H15IO2
SMILES
CC1=C(C=CC(=C1)C(=O)OC(C)(C)C)I
InChI
InChI=1S/C12H15IO2/c1-8-7-9(5-6-10(8)13)11(14)15-12(2,3)4/h5-7H,1-4H3
InChIKey
VBKYDHYFMCUHEY-UHFFFAOYSA-N
Compound name
tert-butyl 4-iodo-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0117 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01898 156.8
[M+Na]+ 341.00092 158.0
[M-H]- 317.00442 153.9
[M+NH4]+ 336.04552 171.4
[M+K]+ 356.97486 162.4
[M+H-H2O]+ 301.00896 147.9
[M+HCOO]- 363.00990 173.2
[M+CH3COO]- 377.02555 196.6
[M+Na-2H]- 338.98637 149.0
[M]+ 318.01115 156.9
[M]- 318.01225 156.9
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.