CID 279515

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

Structural Information

Molecular Formula
C5H6ClN3O2
SMILES
CC1=NN(C(=C1[N+](=O)[O-])Cl)C
InChI
InChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)5(6)8(2)7-3/h1-2H3
InChIKey
WBMBDRIOUHCVAS-UHFFFAOYSA-N
Compound name
5-chloro-1,3-dimethyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

175.01485 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02213 131.9
[M+Na]+ 198.00407 142.8
[M-H]- 174.00757 133.8
[M+NH4]+ 193.04867 151.8
[M+K]+ 213.97801 136.5
[M+H-H2O]+ 158.01211 131.0
[M+HCOO]- 220.01305 152.3
[M+CH3COO]- 234.02870 173.3
[M+Na-2H]- 195.98952 138.5
[M]+ 175.01430 133.4
[M]- 175.01540 133.4
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

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