CID 514452

Chembl521213

Structural Information

Molecular Formula
C20H20BrClN4O2S
SMILES
CC(C)N1C(=C(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Br)Cl
InChI
InChI=1S/C20H20BrClN4O2S/c1-12(2)26-19(29-16-9-14(21)8-15(22)10-16)17(7-13-3-5-24-6-4-13)18(25-26)11-28-20(23)27/h3-6,8-10,12H,7,11H2,1-2H3,(H2,23,27)
InChIKey
OZZUACSKPRJOFL-UHFFFAOYSA-N
Compound name
[5-(3-bromo-5-chlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

494.01788 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.02516 195.1
[M+Na]+ 517.00710 207.3
[M-H]- 493.01060 204.0
[M+NH4]+ 512.05170 205.9
[M+K]+ 532.98104 192.5
[M+H-H2O]+ 477.01514 192.8
[M+HCOO]- 539.01608 203.7
[M+CH3COO]- 553.03173 231.9
[M+Na-2H]- 514.99255 193.6
[M]+ 494.01733 219.9
[M]- 494.01843 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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