CID 3074634

160455-71-0

Structural Information

Molecular Formula
C13H18N6O4
SMILES
CC1=NN(C(=O)N1CN2C(=NN(C2=O)CC3CO3)C)CC4CO4
InChI
InChI=1S/C13H18N6O4/c1-8-14-18(3-10-5-22-10)12(20)16(8)7-17-9(2)15-19(13(17)21)4-11-6-23-11/h10-11H,3-7H2,1-2H3
InChIKey
VCHXUIPHVLAZBT-UHFFFAOYSA-N
Compound name
5-methyl-4-[[3-methyl-1-(oxiran-2-ylmethyl)-5-oxo-1,2,4-triazol-4-yl]methyl]-2-(oxiran-2-ylmethyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.13895 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.146226 207.1
[M+Na]+ 345.128168 220.0
[M-H]- 321.131674 214.3
[M+NH4]+ 340.172773 205.3
[M+K]+ 361.102108 213.6
[M+H-H2O]+ 305.136210 198.7
[M+HCOO]- 367.137151 222.2
[M+CH3COO]- 381.152801 214.3
[M+Na-2H]- 343.113616 201.9
[M]+ 322.13840142 217.5
[M]- 322.13949858 217.5
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.