CID 389504

Nsc685790

Structural Information

Molecular Formula
C15H16N4O6
SMILES
CC(=O)N1C(=O)N(C(=N1)CC2=CC=C(C=C2)[N+](=O)[O-])CCOC(=O)C
InChI
InChI=1S/C15H16N4O6/c1-10(20)18-15(22)17(7-8-25-11(2)21)14(16-18)9-12-3-5-13(6-4-12)19(23)24/h3-6H,7-9H2,1-2H3
InChIKey
BMCZPRFRPXMGKV-UHFFFAOYSA-N
Compound name
2-[1-acetyl-3-[(4-nitrophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.107 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11428 176.3
[M+Na]+ 371.09622 183.6
[M-H]- 347.09972 180.3
[M+NH4]+ 366.14082 186.2
[M+K]+ 387.07016 177.2
[M+H-H2O]+ 331.10426 171.4
[M+HCOO]- 393.10520 197.4
[M+CH3COO]- 407.12085 204.9
[M+Na-2H]- 369.08167 179.1
[M]+ 348.10645 179.7
[M]- 348.10755 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.