CID 3070520

2,4-dihydro-2,4-bis(oxiranylmethyl)-3h-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1C(O1)CN2C=NN(C2=O)CC3CO3
InChI
InChI=1S/C8H11N3O3/c12-8-10(1-6-3-13-6)5-9-11(8)2-7-4-14-7/h5-7H,1-4H2
InChIKey
QMLOOUWMWCKWPL-UHFFFAOYSA-N
Compound name
2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 130.7
[M+Na]+ 220.06927 144.0
[M+NH4]+ 215.11387 137.7
[M+K]+ 236.04321 145.0
[M-H]- 196.07277 146.0
[M+Na-2H]- 218.05472 140.8
[M]+ 197.07950 138.8
[M]- 197.08060 138.8
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.