CID 135971896

937040-09-0

Structural Information

Molecular Formula
C8H12N4O4
SMILES
CC(C)(C)OC(=O)NC1=NNC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H12N4O4/c1-8(2,3)16-7(13)9-5-4-6(11-10-5)12(14)15/h4H,1-3H3,(H2,9,10,11,13)
InChIKey
IVSYQKCWDVZBNM-UHFFFAOYSA-N
Compound name
tert-butyl N-(5-nitro-1H-pyrazol-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

228.08586 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.093136 146.7
[M+Na]+ 251.075078 153.1
[M-H]- 227.078584 147.2
[M+NH4]+ 246.119683 162.2
[M+K]+ 267.049018 148.2
[M+H-H2O]+ 211.083120 144.6
[M+HCOO]- 273.084061 168.6
[M+CH3COO]- 287.099711 180.2
[M+Na-2H]- 249.060526 154.7
[M]+ 228.08531142 144.8
[M]- 228.08640858 144.8
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