CID 165441840

En300-646211

Structural Information

Molecular Formula
C5H6IN3O
SMILES
C1COCC2=NN=C(N21)I
InChI
InChI=1S/C5H6IN3O/c6-5-8-7-4-3-10-2-1-9(4)5/h1-3H2
InChIKey
KXIFKHALZWNSPR-UHFFFAOYSA-N
Compound name
3-iodo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.95557 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.96285 126.3
[M+Na]+ 273.94479 128.6
[M-H]- 249.94829 120.4
[M+NH4]+ 268.98939 140.5
[M+K]+ 289.91873 134.1
[M+H-H2O]+ 233.95283 115.6
[M+HCOO]- 295.95377 140.5
[M+CH3COO]- 309.96942 135.8
[M+Na-2H]- 271.93024 123.2
[M]+ 250.95502 123.2
[M]- 250.95612 123.2
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.