CID 3070520

86548-94-9

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 165.6
[M+Na]+ 220.06927 175.9
[M-H]- 196.07277 173.0
[M+NH4]+ 215.11387 169.6
[M+K]+ 236.04321 174.4
[M+H-H2O]+ 180.07731 157.4
[M+HCOO]- 242.07825 183.0
[M+CH3COO]- 256.09390 175.4
[M+Na-2H]- 218.05472 167.8
[M]+ 197.07950 172.6
[M]- 197.08060 172.6
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.