CID 2963449

573946-52-8

Structural Information

Molecular Formula
C17H18N6O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2N)C3=CC=NC=C3
InChI
InChI=1S/C17H18N6O2S/c1-11-3-4-14(25-2)13(9-11)20-15(24)10-26-17-22-21-16(23(17)18)12-5-7-19-8-6-12/h3-9H,10,18H2,1-2H3,(H,20,24)
InChIKey
XAVJNGRPESTHJX-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-4-yl-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

370.1212 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12848 185.2
[M+Na]+ 393.11042 194.0
[M-H]- 369.11392 190.6
[M+NH4]+ 388.15502 193.7
[M+K]+ 409.08436 187.6
[M+H-H2O]+ 353.11846 174.8
[M+HCOO]- 415.11940 201.6
[M+CH3COO]- 429.13505 194.5
[M+Na-2H]- 391.09587 185.5
[M]+ 370.12065 188.5
[M]- 370.12175 188.5
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.