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]+ 323.14623 207.1
[M+Na]+ 345.12817 220.0
[M-H]- 321.13167 214.3
[M+NH4]+ 340.17277 205.3
[M+K]+ 361.10211 213.6
[M+H-H2O]+ 305.13621 198.7
[M+HCOO]- 367.13715 222.2
[M+CH3COO]- 381.15280 214.3
[M+Na-2H]- 343.11362 201.9
[M]+ 322.13840 217.5
[M]- 322.13950 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.