CID 77218

3656-22-2

Structural Information

Molecular Formula
C17H17ClN2O3S
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)CCO
InChI
InChI=1S/C17H17ClN2O3S/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)24(22,23)12-11-21/h1-8,21H,9-12H2
InChIKey
WCXDRTSNSUAZLB-UHFFFAOYSA-N
Compound name
2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

364.06485 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.072126 183.1
[M+Na]+ 387.054068 192.5
[M-H]- 363.057574 189.7
[M+NH4]+ 382.098673 195.4
[M+K]+ 403.028008 185.5
[M+H-H2O]+ 347.062110 175.3
[M+HCOO]- 409.063051 192.9
[M+CH3COO]- 423.078701 205.8
[M+Na-2H]- 385.039516 183.4
[M]+ 364.06430142 187.0
[M]- 364.06539858 187.0
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