CID 2043313

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

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CC1=CC=C(C=C1)C2=NN=C(N2N)SCC(=O)NC3=CC(=CC(=C3)OC)OC
InChI
InChI=1S/C19H21N5O3S/c1-12-4-6-13(7-5-12)18-22-23-19(24(18)20)28-11-17(25)21-14-8-15(26-2)10-16(9-14)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)
InChIKey
FASMJYNIILSEKB-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-methylphenyl)-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

399.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.143776 193.6
[M+Na]+ 422.125718 201.8
[M-H]- 398.129224 200.3
[M+NH4]+ 417.170323 202.4
[M+K]+ 438.099658 196.2
[M+H-H2O]+ 382.133760 183.4
[M+HCOO]- 444.134701 210.7
[M+CH3COO]- 458.150351 225.4
[M+Na-2H]- 420.111166 192.4
[M]+ 399.13595142 198.8
[M]- 399.13704858 198.8
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.