CID 1988410

2-{[4-amino-5-(3,4-dimethoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C20H23N5O3S
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H23N5O3S/c1-12-6-5-7-13(2)18(12)22-17(26)11-29-20-24-23-19(25(20)21)14-8-9-15(27-3)16(10-14)28-4/h5-10H,11,21H2,1-4H3,(H,22,26)
InChIKey
XIRBBYXZBOLFPC-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.15216 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.159436 198.8
[M+Na]+ 436.141378 207.3
[M-H]- 412.144884 205.6
[M+NH4]+ 431.185983 207.2
[M+K]+ 452.115318 201.5
[M+H-H2O]+ 396.149420 188.7
[M+HCOO]- 458.150361 215.4
[M+CH3COO]- 472.166011 229.6
[M+Na-2H]- 434.126826 196.3
[M]+ 413.15161142 204.7
[M]- 413.15270858 204.7
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.