CID 2034358

2-((4-amino-5-(3,4,5-trimethoxyphenyl)-4h-1,2,4-triazol-3-yl)thio)acetamide

Structural Information

Molecular Formula
C13H17N5O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(N2N)SCC(=O)N
InChI
InChI=1S/C13H17N5O4S/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-16-17-13(18(12)15)23-6-10(14)19/h4-5H,6,15H2,1-3H3,(H2,14,19)
InChIKey
XARHXQGJAXEWSS-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.10013 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10741 175.5
[M+Na]+ 362.08935 184.6
[M-H]- 338.09285 178.9
[M+NH4]+ 357.13395 186.8
[M+K]+ 378.06329 181.1
[M+H-H2O]+ 322.09739 166.7
[M+HCOO]- 384.09833 192.7
[M+CH3COO]- 398.11398 214.2
[M+Na-2H]- 360.07480 173.8
[M]+ 339.09958 181.6
[M]- 339.10068 181.6
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.