CID 246657

4-(2-chloroacetyl)-antipyrine

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)CCl

InChI

InChI=1S/C13H13ClN2O2/c1-9-12(11(17)8-14)13(18)16(15(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

InChIKey

QGWUTAPXLRKROO-UHFFFAOYSA-N

Compound name

4-(2-chloroacetyl)-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 264.06656 Da
Monoisotopic Mass: 1.1
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]+	265.073836	155.9
[M+Na]+	287.055778	167.4
[M-H]-	263.059284	160.9
[M+NH4]+	282.100383	173.0
[M+K]+	303.029718	162.3
[M+H-H2O]+	247.063820	148.6
[M+HCOO]-	309.064761	173.8
[M+CH3COO]-	323.080411	195.9
[M+Na-2H]-	285.041226	157.3
[M]+	264.06601142	160.8
[M]-	264.06710858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe