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

4
Patents

262.01788 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02516 155.3
[M+Na]+ 285.00710 166.3
[M+NH4]+ 280.05170 163.7
[M+K]+ 300.98104 160.7
[M-H]- 261.01060 155.7
[M+Na-2H]- 282.99255 159.9
[M]+ 262.01733 157.6
[M]- 262.01843 157.6
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

patents stripe