CID 3059431

5-iodo-2-methyl-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C9H6INO2
SMILES
CC1=NC2=C(C(=CC=C2)I)C(=O)O1
InChI
InChI=1S/C9H6INO2/c1-5-11-7-4-2-3-6(10)8(7)9(12)13-5/h2-4H,1H3
InChIKey
DUUDVMXDNXOWRP-UHFFFAOYSA-N
Compound name
5-iodo-2-methyl-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.94434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.951616 137.8
[M+Na]+ 309.933558 142.3
[M-H]- 285.937064 135.5
[M+NH4]+ 304.978163 152.0
[M+K]+ 325.907498 146.5
[M+H-H2O]+ 269.941600 127.8
[M+HCOO]- 331.942541 155.4
[M+CH3COO]- 345.958191 189.5
[M+Na-2H]- 307.919006 135.7
[M]+ 286.94379142 138.3
[M]- 286.94488858 138.3
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.