CID 3784380

568548-60-7

Structural Information

Molecular Formula
C18H18ClN5O3S
SMILES
COC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C18H18ClN5O3S/c1-26-14-7-13(8-15(9-14)27-2)21-16(25)10-28-18-23-22-17(24(18)20)11-3-5-12(19)6-4-11/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
FZZIVYDPJPLERJ-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.08188 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08916 195.0
[M+Na]+ 442.07110 204.2
[M-H]- 418.07460 201.7
[M+NH4]+ 437.11570 203.9
[M+K]+ 458.04504 197.6
[M+H-H2O]+ 402.07914 185.5
[M+HCOO]- 464.08008 207.8
[M+CH3COO]- 478.09573 225.9
[M+Na-2H]- 440.05655 193.9
[M]+ 419.08133 202.0
[M]- 419.08243 202.0
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.