CID 846917

1-(3,4-dichlorobenzyl)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₁₀H₇Cl₂N₃O₂

SMILES

C1=CC(=C(C=C1CN2C=C(C=N2)[N+](=O)[O-])Cl)Cl

InChI

InChI=1S/C10H7Cl2N3O2/c11-9-2-1-7(3-10(9)12)5-14-6-8(4-13-14)15(16)17/h1-4,6H,5H2

InChIKey

PRYDAKMUWSCXRC-UHFFFAOYSA-N

Compound name

1-[(3,4-dichlorophenyl)methyl]-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 270.99155 Da
Monoisotopic Mass: 2.9
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]+	271.998826	156.9
[M+Na]+	293.980768	166.4
[M-H]-	269.984274	160.4
[M+NH4]+	289.025373	172.6
[M+K]+	309.954708	157.2
[M+H-H2O]+	253.988810	154.2
[M+HCOO]-	315.989751	171.5
[M+CH3COO]-	330.005401	188.6
[M+Na-2H]-	291.966216	161.9
[M]+	270.99100142	158.9
[M]-	270.99209858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe