CID 514449

Schembl5207795

Structural Information

Molecular Formula
C18H18Cl2N2OS2
SMILES
CC(C)N1C(=C(C(=N1)CO)CC2=CC=CS2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2OS2/c1-11(2)22-18(25-15-7-12(19)6-13(20)8-15)16(17(10-23)21-22)9-14-4-3-5-24-14/h3-8,11,23H,9-10H2,1-2H3
InChIKey
CYEICROBFYOXPI-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.02377 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.03105 190.8
[M+Na]+ 435.01299 203.3
[M-H]- 411.01649 198.4
[M+NH4]+ 430.05759 205.2
[M+K]+ 450.98693 194.9
[M+H-H2O]+ 395.02103 185.5
[M+HCOO]- 457.02197 193.8
[M+CH3COO]- 471.03762 201.3
[M+Na-2H]- 432.99844 184.2
[M]+ 412.02322 200.2
[M]- 412.02432 200.2
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.