CID 613666

43068-92-4

Structural Information

Molecular Formula

C₁₁H₁₁ClN₂O

SMILES

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

InChI

InChI=1S/C11H11ClN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

InChIKey

QCUJRLKNQGXLCW-UHFFFAOYSA-N

Compound name

4-chloro-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 358
Patents: 222.05598 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]+	223.063256	145.1
[M+Na]+	245.045198	157.7
[M-H]-	221.048704	150.2
[M+NH4]+	240.089803	164.2
[M+K]+	261.019138	152.5
[M+H-H2O]+	205.053240	138.0
[M+HCOO]-	267.054181	164.3
[M+CH3COO]-	281.069831	187.9
[M+Na-2H]-	243.030646	148.7
[M]+	222.05543142	149.1
[M]-	222.05652858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe