CID 96507

1,3-dimethyl-4-nitro-1h-pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C6H6N4O2
SMILES
CC1=NN(C(=C1[N+](=O)[O-])C#N)C
InChI
InChI=1S/C6H6N4O2/c1-4-6(10(11)12)5(3-7)9(2)8-4/h1-2H3
InChIKey
HYSDHMFCQHHFGV-UHFFFAOYSA-N
Compound name
1,3-dimethyl-4-nitropyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

166.04907 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 132.9
[M+Na]+ 189.038288 143.8
[M-H]- 165.041794 134.1
[M+NH4]+ 184.082893 149.9
[M+K]+ 205.012228 139.1
[M+H-H2O]+ 149.046330 123.4
[M+HCOO]- 211.047271 153.5
[M+CH3COO]- 225.062921 186.7
[M+Na-2H]- 187.023736 138.9
[M]+ 166.04852142 127.6
[M]- 166.04961858 127.6
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