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 191.6
[M+Na]+ 421.10534 199.7
[M-H]- 397.10884 196.0
[M+NH4]+ 416.14994 197.8
[M+K]+ 437.07928 194.0
[M+H-H2O]+ 381.11338 180.7
[M+HCOO]- 443.11432 205.4
[M+CH3COO]- 457.12997 220.4
[M+Na-2H]- 419.09079 191.5
[M]+ 398.11557 196.8
[M]- 398.11667 196.8
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.