CID 133059671

Tert-butyl 3-amino-4-iodobenzoate

Structural Information

Molecular Formula
C11H14INO2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)I)N
InChI
InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3
InChIKey
RRIXEALKDNUZBF-UHFFFAOYSA-N
Compound name
tert-butyl 3-amino-4-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.00693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01421 161.8
[M+Na]+ 341.99615 162.4
[M-H]- 317.99965 158.4
[M+NH4]+ 337.04075 175.5
[M+K]+ 357.97009 166.5
[M+H-H2O]+ 302.00419 152.4
[M+HCOO]- 364.00513 178.6
[M+CH3COO]- 378.02078 197.8
[M+Na-2H]- 339.98160 153.1
[M]+ 319.00638 159.6
[M]- 319.00748 159.6
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

No patent data available for this compound.