CID 3759417

585554-55-8

Structural Information

Molecular Formula
C18H18N6O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=NC=CN=C3
InChI
InChI=1S/C18H18N6O3S/c1-3-24-16(14-10-19-8-9-20-14)22-23-18(24)28-11-15(25)21-13-6-4-12(5-7-13)17(26)27-2/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKey
GBFOLVHRBHVICJ-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.11612 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12340 190.3
[M+Na]+ 421.10534 202.5
[M+NH4]+ 416.14994 194.3
[M+K]+ 437.07928 197.3
[M-H]- 397.10884 192.4
[M+Na-2H]- 419.09079 197.3
[M]+ 398.11557 192.8
[M]- 398.11667 192.8
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.