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]+ 400.14378 193.6
[M+Na]+ 422.12572 201.8
[M-H]- 398.12922 200.3
[M+NH4]+ 417.17032 202.4
[M+K]+ 438.09966 196.2
[M+H-H2O]+ 382.13376 183.4
[M+HCOO]- 444.13470 210.7
[M+CH3COO]- 458.15035 225.4
[M+Na-2H]- 420.11117 192.4
[M]+ 399.13595 198.8
[M]- 399.13705 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.