CID 3059431

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

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]+ 287.95162 137.8
[M+Na]+ 309.93356 142.3
[M-H]- 285.93706 135.5
[M+NH4]+ 304.97816 152.0
[M+K]+ 325.90750 146.5
[M+H-H2O]+ 269.94160 127.8
[M+HCOO]- 331.94254 155.4
[M+CH3COO]- 345.95819 189.5
[M+Na-2H]- 307.91901 135.7
[M]+ 286.94379 138.3
[M]- 286.94489 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.