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 152.2
[M+Na]+ 285.00710 164.8
[M-H]- 261.01060 158.0
[M+NH4]+ 280.05170 173.8
[M+K]+ 300.98104 160.7
[M+H-H2O]+ 245.01514 147.8
[M+HCOO]- 307.01608 165.9
[M+CH3COO]- 321.03173 188.8
[M+Na-2H]- 282.99255 151.1
[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