CID 22309172

1259965-28-0

Structural Information

Molecular Formula
C13H16INO4
SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1I)C(=O)O
InChI
InChI=1S/C13H16INO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey
CWZBNWWTMMVCJC-UHFFFAOYSA-N
Compound name
2-(2-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.01242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01970 177.7
[M+Na]+ 400.00164 175.8
[M-H]- 376.00514 172.9
[M+NH4]+ 395.04624 188.2
[M+K]+ 415.97558 180.6
[M+H-H2O]+ 360.00968 167.8
[M+HCOO]- 422.01062 191.7
[M+CH3COO]- 436.02627 204.8
[M+Na-2H]- 397.98709 167.0
[M]+ 377.01187 175.8
[M]- 377.01297 175.8
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.