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]+ 174.042856 132.8
[M+Na]+ 196.024798 142.4
[M-H]- 172.028304 133.2
[M+NH4]+ 191.069403 151.2
[M+K]+ 211.998738 140.5
[M+H-H2O]+ 156.032840 125.2
[M+HCOO]- 218.033781 146.5
[M+CH3COO]- 232.049431 145.7
[M+Na-2H]- 194.010246 140.0
[M]+ 173.03503142 133.7
[M]- 173.03612858 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.