CID 16227204

956769-05-4

Structural Information

Molecular Formula
C10H14ClN3O3S
SMILES
CC1=NN(C(=C1)NC(=O)CCl)C2CCS(=O)(=O)C2
InChI
InChI=1S/C10H14ClN3O3S/c1-7-4-9(12-10(15)5-11)14(13-7)8-2-3-18(16,17)6-8/h4,8H,2-3,5-6H2,1H3,(H,12,15)
InChIKey
WITNVVASPPNSHW-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.04443 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05171 161.2
[M+Na]+ 314.03365 171.2
[M-H]- 290.03715 166.5
[M+NH4]+ 309.07825 181.0
[M+K]+ 330.00759 167.4
[M+H-H2O]+ 274.04169 156.0
[M+HCOO]- 336.04263 174.5
[M+CH3COO]- 350.05828 195.6
[M+Na-2H]- 312.01910 160.0
[M]+ 291.04388 165.2
[M]- 291.04498 165.2
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.