CID 137944970

2170908-16-2

Structural Information

Molecular Formula

C₅H₆ClN₃O₂

SMILES

CN1C=C(C(=N1)CCl)[N+](=O)[O-]

InChI

InChI=1S/C5H6ClN3O2/c1-8-3-5(9(10)11)4(2-6)7-8/h3H,2H2,1H3

InChIKey

XERWECGGWIVVFP-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-methyl-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.01485 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe