CID 134470033

2003765-62-4

Structural Information

Molecular Formula
C9H16N4O3
SMILES
CC(C)(C)OC(=O)NCC1=NNC(=O)N1C
InChI
InChI=1S/C9H16N4O3/c1-9(2,3)16-8(15)10-5-6-11-12-7(14)13(6)4/h5H2,1-4H3,(H,10,15)(H,12,14)
InChIKey
MDKATOJVIHUVML-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

228.12224 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.129516 152.1
[M+Na]+ 251.111458 160.6
[M-H]- 227.114964 151.2
[M+NH4]+ 246.156063 167.5
[M+K]+ 267.085398 158.9
[M+H-H2O]+ 211.119500 144.9
[M+HCOO]- 273.120441 171.4
[M+CH3COO]- 287.136091 188.0
[M+Na-2H]- 249.096906 156.0
[M]+ 228.12169142 153.8
[M]- 228.12278858 153.8
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

patents stripe