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

40
Patents

228.08586 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09314 146.7
[M+Na]+ 251.07508 153.1
[M-H]- 227.07858 147.2
[M+NH4]+ 246.11968 162.2
[M+K]+ 267.04902 148.2
[M+H-H2O]+ 211.08312 144.6
[M+HCOO]- 273.08406 168.6
[M+CH3COO]- 287.09971 180.2
[M+Na-2H]- 249.06053 154.7
[M]+ 228.08531 144.8
[M]- 228.08641 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