CID 106361

Einecs 268-140-7

Structural Information

Molecular Formula
C22H30ClN4O3S
SMILES
C[N+](C)(CCCNS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl)CCO
InChI
InChI=1S/C22H30ClN4O3S/c1-27(2,16-17-28)15-3-13-24-31(29,30)21-10-8-20(9-11-21)26-14-12-22(25-26)18-4-6-19(23)7-5-18/h4-11,24,28H,3,12-17H2,1-2H3/q+1
InChIKey
LOEGOVMYZFQLLL-UHFFFAOYSA-N
Compound name
3-[[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylamino]propyl-(2-hydroxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

465.17273 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.18001 209.2
[M+Na]+ 488.16195 214.1
[M-H]- 464.16545 216.2
[M+NH4]+ 483.20655 217.0
[M+K]+ 504.13589 201.9
[M+H-H2O]+ 448.16999 202.6
[M+HCOO]- 510.17093 218.5
[M+CH3COO]- 524.18658 225.9
[M+Na-2H]- 486.14740 213.7
[M]+ 465.17218 212.5
[M]- 465.17328 212.5
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.