CID 4961852

1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07979 149.3
[M+Na]+ 265.06173 160.9
[M-H]- 241.06523 155.0
[M+NH4]+ 260.10633 171.0
[M+K]+ 281.03567 158.3
[M+H-H2O]+ 225.06977 144.3
[M+HCOO]- 287.07071 167.3
[M+CH3COO]- 301.08636 188.0
[M+Na-2H]- 263.04718 148.3
[M]+ 242.07196 153.5
[M]- 242.07306 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe