CID 1051819

713099-80-0

Structural Information

Molecular Formula
C18H18ClN5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClN5O2S/c1-11-3-8-15(26-2)14(9-11)21-16(25)10-27-18-23-22-17(24(18)20)12-4-6-13(19)7-5-12/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
KQZRGQGQTLODJE-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.08698 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09426 193.6
[M+Na]+ 426.07620 206.9
[M+NH4]+ 421.12080 199.7
[M+K]+ 442.05014 199.8
[M-H]- 402.07970 198.4
[M+Na-2H]- 424.06165 200.9
[M]+ 403.08643 197.4
[M]- 403.08753 197.4
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.