CID 91654470

1803562-71-1

Structural Information

Molecular Formula
C6H8ClN3O
SMILES
C1COCC2=NN=C(N21)CCl
InChI
InChI=1S/C6H8ClN3O/c7-3-5-8-9-6-4-11-2-1-10(5)6/h1-4H2
InChIKey
ZJOIAHSOASTTIA-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-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

173.03558 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.04286 132.8
[M+Na]+ 196.02480 142.4
[M-H]- 172.02830 133.2
[M+NH4]+ 191.06940 151.2
[M+K]+ 211.99874 140.5
[M+H-H2O]+ 156.03284 125.2
[M+HCOO]- 218.03378 146.5
[M+CH3COO]- 232.04943 145.7
[M+Na-2H]- 194.01025 140.0
[M]+ 173.03503 133.7
[M]- 173.03613 133.7
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.