CID 2776150

4-iodo-5-methyl-3-phenylisoxazole

Structural Information

Molecular Formula
C10H8INO
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)I
InChI
InChI=1S/C10H8INO/c1-7-9(11)10(12-13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
DDVPBKUHWSZYIP-UHFFFAOYSA-N
Compound name
4-iodo-5-methyl-3-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

284.96506 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.97234 142.2
[M+Na]+ 307.95428 145.1
[M-H]- 283.95778 141.6
[M+NH4]+ 302.99888 156.8
[M+K]+ 323.92822 149.2
[M+H-H2O]+ 267.96232 132.0
[M+HCOO]- 329.96326 161.3
[M+CH3COO]- 343.97891 152.5
[M+Na-2H]- 305.93973 136.9
[M]+ 284.96451 141.4
[M]- 284.96561 141.4
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