CID 3861386

763132-57-6

Structural Information

Molecular Formula

C₁₂H₁₃IN₂O₃

SMILES

CC1=CC(=NO1)NCC2=C(C(=CC(=C2)I)OC)O

InChI

InChI=1S/C12H13IN2O3/c1-7-3-11(15-18-7)14-6-8-4-9(13)5-10(17-2)12(8)16/h3-5,16H,6H2,1-2H3,(H,14,15)

InChIKey

MYBVTNREIQZUQU-UHFFFAOYSA-N

Compound name

4-iodo-2-methoxy-6-[[(5-methyl-1,2-oxazol-3-yl)amino]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 359.9971 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.004376	168.6
[M+Na]+	382.986318	170.6
[M-H]-	358.989824	167.1
[M+NH4]+	378.030923	179.5
[M+K]+	398.960258	174.3
[M+H-H2O]+	342.994360	157.6
[M+HCOO]-	404.995301	186.7
[M+CH3COO]-	419.010951	202.4
[M+Na-2H]-	380.971766	160.3
[M]+	359.99655142	169.2
[M]-	359.99764858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.