CID 453459

Azido-acyclo-5-bz-6-aza-u

Structural Information

Molecular Formula
C14H16N6O4
SMILES
C1=CC=C(C=C1)CC2=NN(C(=O)NC2=O)COC(CN=[N+]=[N-])CO
InChI
InChI=1S/C14H16N6O4/c15-19-16-7-11(8-21)24-9-20-14(23)17-13(22)12(18-20)6-10-4-2-1-3-5-10/h1-5,11,21H,6-9H2,(H,17,22,23)
InChIKey
AFVYOVOLZOQGGN-UHFFFAOYSA-N
Compound name
2-[(1-azido-3-hydroxypropan-2-yl)oxymethyl]-6-benzyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1233 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13058 172.0
[M+Na]+ 355.11252 178.1
[M-H]- 331.11602 175.1
[M+NH4]+ 350.15712 179.9
[M+K]+ 371.08646 168.8
[M+H-H2O]+ 315.12056 165.4
[M+HCOO]- 377.12150 196.1
[M+CH3COO]- 391.13715 206.0
[M+Na-2H]- 353.09797 181.3
[M]+ 332.12275 170.9
[M]- 332.12385 170.9
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.