CID 12344836

5-chloro-1-methyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄ClN₃O₂

SMILES

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

InChI

InChI=1S/C4H4ClN3O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,1H3

InChIKey

POXLZEWCWNUVDW-UHFFFAOYSA-N

Compound name

5-chloro-1-methyl-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 160.9992 Da
Monoisotopic Mass: 1.0
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]+	162.00648	127.5
[M+Na]+	183.98842	137.9
[M-H]-	159.99192	129.1
[M+NH4]+	179.03302	147.7
[M+K]+	199.96236	131.9
[M+H-H2O]+	143.99646	126.4
[M+HCOO]-	205.99740	148.2
[M+CH3COO]-	220.01305	169.2
[M+Na-2H]-	181.97387	135.3
[M]+	160.99865	128.3
[M]-	160.99975	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe