CID 16073062

Chembl377113

Structural Information

Molecular Formula
C19H17ClN4O3S
SMILES
CC1=NN=C(N1C2=C3C(=CC=C2)OCCO3)SCC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C19H17ClN4O3S/c1-12-22-23-19(28-11-17(25)21-14-6-3-2-5-13(14)20)24(12)15-7-4-8-16-18(15)27-10-9-26-16/h2-8H,9-11H2,1H3,(H,21,25)
InChIKey
HNZDHVOCWNIFHR-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.07098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07826 195.7
[M+Na]+ 439.06020 204.7
[M-H]- 415.06370 204.0
[M+NH4]+ 434.10480 203.2
[M+K]+ 455.03414 200.3
[M+H-H2O]+ 399.06824 186.5
[M+HCOO]- 461.06918 203.2
[M+CH3COO]- 475.08483 204.8
[M+Na-2H]- 437.04565 196.3
[M]+ 416.07043 201.5
[M]- 416.07153 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.