CID 3482949

885-44-9

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₃S

SMILES

CC1=NN(C(=C1C=O)Cl)C2CCS(=O)(=O)C2

InChI

InChI=1S/C9H11ClN2O3S/c1-6-8(4-13)9(10)12(11-6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3

InChIKey

YKTNSBLXXKIXBS-UHFFFAOYSA-N

Compound name

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 262.01788 Da
Monoisotopic Mass: 0.5
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]+	263.025156	152.2
[M+Na]+	285.007098	164.8
[M-H]-	261.010604	158.0
[M+NH4]+	280.051703	173.8
[M+K]+	300.981038	160.7
[M+H-H2O]+	245.015140	147.8
[M+HCOO]-	307.016081	165.9
[M+CH3COO]-	321.031731	188.8
[M+Na-2H]-	282.992546	151.1
[M]+	262.01733142	157.6
[M]-	262.01842858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe