CID 3674569

N-[4-(acetylamino)phenyl]-2-{[4-amino-5-(2-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C19H20N6O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=CC=C3OC
InChI
InChI=1S/C19H20N6O3S/c1-12(26)21-13-7-9-14(10-8-13)22-17(27)11-29-19-24-23-18(25(19)20)15-5-3-4-6-16(15)28-2/h3-10H,11,20H2,1-2H3,(H,21,26)(H,22,27)
InChIKey
DBPWFRZRJHJJSX-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.13177 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13905 194.9
[M+Na]+ 435.12099 201.3
[M-H]- 411.12449 201.3
[M+NH4]+ 430.16559 202.4
[M+K]+ 451.09493 195.8
[M+H-H2O]+ 395.12903 184.5
[M+HCOO]- 457.12997 212.2
[M+CH3COO]- 471.14562 229.0
[M+Na-2H]- 433.10644 194.7
[M]+ 412.13122 197.8
[M]- 412.13232 197.8
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.