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 192.8
[M+Na]+ 426.07620 202.4
[M-H]- 402.07970 199.5
[M+NH4]+ 421.12080 202.5
[M+K]+ 442.05014 195.1
[M+H-H2O]+ 386.08424 183.4
[M+HCOO]- 448.08518 205.4
[M+CH3COO]- 462.10083 202.3
[M+Na-2H]- 424.06165 191.4
[M]+ 403.08643 198.5
[M]- 403.08753 198.5
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.