CID 135440419

477339-39-2

Structural Information

Molecular Formula
C13H17I2NO2
SMILES
CC(C)(C)[C@@H](CO)N=CC1=C(C(=CC(=C1)I)I)O
InChI
InChI=1S/C13H17I2NO2/c1-13(2,3)11(7-17)16-6-8-4-9(14)5-10(15)12(8)18/h4-6,11,17-18H,7H2,1-3H3/t11-/m1/s1
InChIKey
WVBNUUNXQNMMOB-LLVKDONJSA-N
Compound name
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]-4,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

472.93488 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.94216 179.3
[M+Na]+ 495.92410 171.6
[M-H]- 471.92760 170.0
[M+NH4]+ 490.96870 185.3
[M+K]+ 511.89804 180.7
[M+H-H2O]+ 455.93214 167.4
[M+HCOO]- 517.93308 188.0
[M+CH3COO]- 531.94873 217.2
[M+Na-2H]- 493.90955 163.4
[M]+ 472.93433 174.9
[M]- 472.93543 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe