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-(1-methyl-4-nitropyrazol-5-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]+ 170.056016 131.1
[M+Na]+ 192.037958 140.3
[M-H]- 168.041464 133.2
[M+NH4]+ 187.082563 150.1
[M+K]+ 208.011898 135.8
[M+H-H2O]+ 152.046000 129.3
[M+HCOO]- 214.046941 155.4
[M+CH3COO]- 228.062591 173.0
[M+Na-2H]- 190.023406 137.7
[M]+ 169.04819142 131.0
[M]- 169.04928858 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