CID 2776434

205113-77-5

Structural Information

Molecular Formula

C₁₁H₉ClN₂O

SMILES

CC1=C(C=NN1C2=CC=CC=C2)C(=O)Cl

InChI

InChI=1S/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3

InChIKey

VWZLNKSEPOXZKV-UHFFFAOYSA-N

Compound name

5-methyl-1-phenylpyrazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 220.04034 Da
Monoisotopic Mass: 2.8
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]+	221.04762	145.1
[M+Na]+	243.02956	155.5
[M-H]-	219.03306	149.6
[M+NH4]+	238.07416	163.5
[M+K]+	259.00350	150.8
[M+H-H2O]+	203.03760	137.5
[M+HCOO]-	265.03854	163.3
[M+CH3COO]-	279.05419	186.3
[M+Na-2H]-	241.01501	149.0
[M]+	220.03979	147.7
[M]-	220.04089	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe