CID 19619402

1-(1-methyl-4-nitro-1h-pyrazol-5-yl)ethanone

Structural Information

Molecular Formula
C6H7N3O3
SMILES
CC(=O)C1=C(C=NN1C)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O3/c1-4(10)6-5(9(11)12)3-7-8(6)2/h3H,1-2H3
InChIKey
IEPWZWOJPQMRHI-UHFFFAOYSA-N
Compound name
1-(2-methyl-4-nitropyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

169.04874 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.05602 131.1
[M+Na]+ 192.03796 140.3
[M-H]- 168.04146 133.2
[M+NH4]+ 187.08256 150.1
[M+K]+ 208.01190 135.8
[M+H-H2O]+ 152.04600 129.3
[M+HCOO]- 214.04694 155.4
[M+CH3COO]- 228.06259 173.0
[M+Na-2H]- 190.02341 137.7
[M]+ 169.04819 131.0
[M]- 169.04929 131.0
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