CID 514443

Schembl5208158

Structural Information

Molecular Formula
C19H20Cl2N4S
SMILES
CC(C)N1C(=C(C(=N1)CN)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C19H20Cl2N4S/c1-12(2)25-19(26-16-9-14(20)8-15(21)10-16)17(18(11-22)24-25)7-13-3-5-23-6-4-13/h3-6,8-10,12H,7,11,22H2,1-2H3
InChIKey
DGHNSWWBAOTIDW-UHFFFAOYSA-N
Compound name
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

406.07858 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08586 193.0
[M+Na]+ 429.06780 203.3
[M-H]- 405.07130 198.5
[M+NH4]+ 424.11240 203.6
[M+K]+ 445.04174 194.4
[M+H-H2O]+ 389.07584 184.0
[M+HCOO]- 451.07678 198.5
[M+CH3COO]- 465.09243 202.1
[M+Na-2H]- 427.05325 189.0
[M]+ 406.07803 198.7
[M]- 406.07913 198.7
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

No patent data available for this compound.