CID 100629826

Tert-butyl n-[(5-oxo-2,5-dihydro-1h-pyrazol-3-yl)methyl]carbamate

Structural Information

Molecular Formula
C9H15N3O3
SMILES
CC(C)(C)OC(=O)NCC1=CC(=O)NN1
InChI
InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)10-5-6-4-7(13)12-11-6/h4H,5H2,1-3H3,(H,10,14)(H2,11,12,13)
InChIKey
LAPIHXYKVODQMU-UHFFFAOYSA-N
Compound name
tert-butyl N-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.11134 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11862 148.2
[M+Na]+ 236.10056 155.3
[M-H]- 212.10406 146.9
[M+NH4]+ 231.14516 164.6
[M+K]+ 252.07450 153.0
[M+H-H2O]+ 196.10860 141.7
[M+HCOO]- 258.10954 167.4
[M+CH3COO]- 272.12519 181.4
[M+Na-2H]- 234.08601 152.4
[M]+ 213.11079 147.1
[M]- 213.11189 147.1
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.