CID 2799322

160233-29-4

Structural Information

Molecular Formula

C₁₅H₁₇ClN₂O

SMILES

CC(C)(C)C1=NN(C(=C1)C(=O)Cl)CC2=CC=CC=C2

InChI

InChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3

InChIKey

GXQKPPPBCMZVMB-UHFFFAOYSA-N

Compound name

1-benzyl-3-tert-butylpyrazole-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 276.10294 Da
Monoisotopic Mass: 4.4
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]+	277.110216	164.3
[M+Na]+	299.092158	173.5
[M-H]-	275.095664	168.7
[M+NH4]+	294.136763	180.7
[M+K]+	315.066098	168.3
[M+H-H2O]+	259.100200	156.7
[M+HCOO]-	321.101141	179.6
[M+CH3COO]-	335.116791	197.9
[M+Na-2H]-	297.077606	166.8
[M]+	276.10239142	167.8
[M]-	276.10348858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe