CID 50896693

5-(chloromethyl)-1-methyl-3-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H6ClN3O2
SMILES
CN1C(=CC(=N1)[N+](=O)[O-])CCl
InChI
InChI=1S/C5H6ClN3O2/c1-8-4(3-6)2-5(7-8)9(10)11/h2H,3H2,1H3
InChIKey
IDYXZITVWNNMHX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-methyl-3-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.01485 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.02213 132.4
[M+Na]+ 198.00407 142.3
[M-H]- 174.00757 133.8
[M+NH4]+ 193.04867 152.0
[M+K]+ 213.97801 136.1
[M+H-H2O]+ 158.01211 131.1
[M+HCOO]- 220.01305 152.7
[M+CH3COO]- 234.02870 172.2
[M+Na-2H]- 195.98952 139.6
[M]+ 175.01430 133.5
[M]- 175.01540 133.5
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

No patent data available for this compound.