CID 121019

1,3,5-trimethyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CC1=C(C(=NN1C)C)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O2/c1-4-6(9(10)11)5(2)8(3)7-4/h1-3H3
InChIKey
YSZYFGMARJFMJK-UHFFFAOYSA-N
Compound name
1,3,5-trimethyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

83
Patents

155.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.076746 129.0
[M+Na]+ 178.058688 139.3
[M-H]- 154.062194 131.3
[M+NH4]+ 173.103293 149.2
[M+K]+ 194.032628 134.4
[M+H-H2O]+ 138.066730 127.5
[M+HCOO]- 200.067671 153.9
[M+CH3COO]- 214.083321 172.5
[M+Na-2H]- 176.044136 136.0
[M]+ 155.06892142 129.4
[M]- 155.07001858 129.4
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