CID 1051804

586995-66-6

Structural Information

Molecular Formula
C18H17ClN6O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN6O2S/c1-11(26)21-14-6-8-15(9-7-14)22-16(27)10-28-18-24-23-17(25(18)20)12-2-4-13(19)5-3-12/h2-9H,10,20H2,1H3,(H,21,26)(H,22,27)
InChIKey
PVPLZHOWPPDOPE-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.0822 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.08948 194.5
[M+Na]+ 439.07142 202.3
[M-H]- 415.07492 201.0
[M+NH4]+ 434.11602 202.9
[M+K]+ 455.04536 195.1
[M+H-H2O]+ 399.07946 185.0
[M+HCOO]- 461.08040 207.4
[M+CH3COO]- 475.09605 227.3
[M+Na-2H]- 437.05687 194.0
[M]+ 416.08165 197.9
[M]- 416.08275 197.9
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.