CID 98463859

1365961-31-4

Structural Information

Molecular Formula
C9H14ClN3O3S
SMILES
CCCN1C(=C(C=N1)S(=O)(=O)Cl)CNC(=O)C
InChI
InChI=1S/C9H14ClN3O3S/c1-3-4-13-8(5-11-7(2)14)9(6-12-13)17(10,15)16/h6H,3-5H2,1-2H3,(H,11,14)
InChIKey
BQEKLBCWMWLZKC-UHFFFAOYSA-N
Compound name
5-(acetamidomethyl)-1-propylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.04443 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05171 160.3
[M+Na]+ 302.03365 169.9
[M-H]- 278.03715 162.2
[M+NH4]+ 297.07825 176.9
[M+K]+ 318.00759 165.9
[M+H-H2O]+ 262.04169 154.4
[M+HCOO]- 324.04263 172.7
[M+CH3COO]- 338.05828 195.5
[M+Na-2H]- 300.01910 161.2
[M]+ 279.04388 166.6
[M]- 279.04498 166.6
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

No patent data available for this compound.