CID 702892

1,3-dimethyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CC1=NN(C=C1[N+](=O)[O-])C
InChI
InChI=1S/C5H7N3O2/c1-4-5(8(9)10)3-7(2)6-4/h3H,1-2H3
InChIKey
AKFKERAVXIGUNB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

141.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.061106 124.8
[M+Na]+ 164.043048 134.5
[M-H]- 140.046554 126.8
[M+NH4]+ 159.087653 145.2
[M+K]+ 180.016988 130.0
[M+H-H2O]+ 124.051090 123.1
[M+HCOO]- 186.052031 150.0
[M+CH3COO]- 200.067681 168.3
[M+Na-2H]- 162.028496 132.8
[M]+ 141.05328142 124.3
[M]- 141.05437858 124.3
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