CID 4961852

955043-57-9

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃S

SMILES

CC1=C(C(=NN1C2CCS(=O)(=O)C2)C)C=O

InChI

InChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3

InChIKey

DSQPOUMYQKHAFR-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 242.07251 Da
Monoisotopic Mass: 0.0
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]+	243.07979	154.8
[M+Na]+	265.06173	164.8
[M+NH4]+	260.10633	162.7
[M+K]+	281.03567	159.7
[M-H]-	241.06523	155.1
[M+Na-2H]-	263.04718	159.0
[M]+	242.07196	156.6
[M]-	242.07306	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe