CID 10135165

Schembl5641792

Structural Information

Molecular Formula
C18H18Cl2N4S
SMILES
CC1=NN(C(=C1CC2=NC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C
InChI
InChI=1S/C18H18Cl2N4S/c1-11(2)24-18(25-16-7-13(19)6-14(20)8-16)17(12(3)23-24)9-15-4-5-21-10-22-15/h4-8,10-11H,9H2,1-3H3
InChIKey
QHDWDRCKDFVYRZ-UHFFFAOYSA-N
Compound name
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

392.06293 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07021 187.4
[M+Na]+ 415.05215 199.0
[M-H]- 391.05565 192.2
[M+NH4]+ 410.09675 197.8
[M+K]+ 431.02609 190.7
[M+H-H2O]+ 375.06019 177.7
[M+HCOO]- 437.06113 191.4
[M+CH3COO]- 451.07678 196.9
[M+Na-2H]- 413.03760 183.9
[M]+ 392.06238 194.4
[M]- 392.06348 194.4
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