CID 514458

Schembl5209007

Structural Information

Molecular Formula
C22H21Cl2N3O2S
SMILES
CC(C)N1C(=C(C(=N1)CO)COCC2=CC(=CC=C2)C#N)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C22H21Cl2N3O2S/c1-14(2)27-22(30-19-8-17(23)7-18(24)9-19)20(21(11-28)26-27)13-29-12-16-5-3-4-15(6-16)10-25/h3-9,14,28H,11-13H2,1-2H3
InChIKey
JLRAHNOJEOLANY-UHFFFAOYSA-N
Compound name
3-[[5-(3,5-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-1-propan-2-ylpyrazol-4-yl]methoxymethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

461.07315 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08043 207.8
[M+Na]+ 484.06237 219.8
[M-H]- 460.06587 212.3
[M+NH4]+ 479.10697 216.3
[M+K]+ 500.03631 210.4
[M+H-H2O]+ 444.07041 193.4
[M+HCOO]- 506.07135 210.1
[M+CH3COO]- 520.08700 214.8
[M+Na-2H]- 482.04782 202.3
[M]+ 461.07260 210.7
[M]- 461.07370 210.7
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