CID 60912114

3,5-dimethyl-1-octyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C13H23ClN2O2S
SMILES
CCCCCCCCN1C(=C(C(=N1)C)S(=O)(=O)Cl)C
InChI
InChI=1S/C13H23ClN2O2S/c1-4-5-6-7-8-9-10-16-12(3)13(11(2)15-16)19(14,17)18/h4-10H2,1-3H3
InChIKey
GPBFNXPDDCACBU-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-octylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11688 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12416 171.0
[M+Na]+ 329.10610 180.9
[M-H]- 305.10960 172.5
[M+NH4]+ 324.15070 187.5
[M+K]+ 345.08004 175.7
[M+H-H2O]+ 289.11414 165.0
[M+HCOO]- 351.11508 181.7
[M+CH3COO]- 365.13073 202.4
[M+Na-2H]- 327.09155 169.5
[M]+ 306.11633 179.9
[M]- 306.11743 179.9
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.