CID 135537963

4-chloro-3-methyl-5-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₄H₄ClN₃O₂

SMILES

CC1=NNC(=C1Cl)[N+](=O)[O-]

InChI

InChI=1S/C4H4ClN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)

InChIKey

RVRMXEGIHGSLHB-UHFFFAOYSA-N

Compound name

4-chloro-3-methyl-5-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 160.9992 Da
Monoisotopic Mass: 1.4
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]+	162.006476	127.6
[M+Na]+	183.988418	137.6
[M-H]-	159.991924	127.9
[M+NH4]+	179.033023	147.1
[M+K]+	199.962358	130.6
[M+H-H2O]+	143.996460	126.8
[M+HCOO]-	205.997401	146.9
[M+CH3COO]-	220.013051	166.3
[M+Na-2H]-	181.973866	134.9
[M]+	160.99865142	126.6
[M]-	160.99974858	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe