CID 3613991

4-nitro-1h-pyrazol-5-amine

Structural Information

Molecular Formula
C3H4N4O2
SMILES
C1=NNC(=C1[N+](=O)[O-])N
InChI
InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)
InChIKey
JWGYPTNGYXOXPV-UHFFFAOYSA-N
Compound name
4-nitro-1H-pyrazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

128.03343 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04071 118.5
[M+Na]+ 151.02265 126.7
[M-H]- 127.02615 118.5
[M+NH4]+ 146.06725 137.6
[M+K]+ 166.99659 121.2
[M+H-H2O]+ 111.03069 116.5
[M+HCOO]- 173.03163 143.3
[M+CH3COO]- 187.04728 162.2
[M+Na-2H]- 149.00810 127.4
[M]+ 128.03288 113.3
[M]- 128.03398 113.3
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

patents stripe