CID 378425

Nsc660844

Structural Information

Molecular Formula
C16H20N4O4
SMILES
CC(C)(C)OC(=O)CN1C(=O)N(C=N1)NC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N4O4/c1-16(2,3)24-14(22)10-19-15(23)20(11-17-19)18-13(21)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,21)
InChIKey
PMNQGGXLFKDVJN-UHFFFAOYSA-N
Compound name
tert-butyl 2-[5-oxo-4-[(2-phenylacetyl)amino]-1,2,4-triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.14847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15575 177.3
[M+Na]+ 355.13769 184.1
[M-H]- 331.14119 180.6
[M+NH4]+ 350.18229 188.3
[M+K]+ 371.11163 181.6
[M+H-H2O]+ 315.14573 168.0
[M+HCOO]- 377.14667 196.6
[M+CH3COO]- 391.16232 209.3
[M+Na-2H]- 353.12314 179.8
[M]+ 332.14792 180.9
[M]- 332.14902 180.9
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.