CID 65096817

1-[3-(ethanesulfonyl)propyl]-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
CCS(=O)(=O)CCCN1C=C(C=N1)C=O
InChI
InChI=1S/C9H14N2O3S/c1-2-15(13,14)5-3-4-11-7-9(8-12)6-10-11/h6-8H,2-5H2,1H3
InChIKey
PHPMWOQWHCQGFK-UHFFFAOYSA-N
Compound name
1-(3-ethylsulfonylpropyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07251 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.079786 150.4
[M+Na]+ 253.061728 160.0
[M-H]- 229.065234 151.9
[M+NH4]+ 248.106333 168.3
[M+K]+ 269.035668 157.3
[M+H-H2O]+ 213.069770 143.9
[M+HCOO]- 275.070711 167.6
[M+CH3COO]- 289.086361 185.6
[M+Na-2H]- 251.047176 152.7
[M]+ 230.07196142 156.3
[M]- 230.07305858 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.