CID 514448

Schembl5207089

Structural Information

Molecular Formula
C18H17Cl2N3OS
SMILES
CCN1C(=C(C(=N1)CO)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H17Cl2N3OS/c1-2-23-18(25-15-9-13(19)8-14(20)10-15)16(17(11-24)22-23)7-12-3-5-21-6-4-12/h3-6,8-10,24H,2,7,11H2,1H3
InChIKey
HPKVLNVUKUBTGU-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

393.04694 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05422 187.3
[M+Na]+ 416.03616 198.7
[M-H]- 392.03966 192.2
[M+NH4]+ 411.08076 198.4
[M+K]+ 432.01010 189.8
[M+H-H2O]+ 376.04420 178.8
[M+HCOO]- 438.04514 192.5
[M+CH3COO]- 452.06079 197.0
[M+Na-2H]- 414.02161 184.7
[M]+ 393.04639 194.2
[M]- 393.04749 194.2
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.