CID 1991729

578723-85-0

Structural Information

Molecular Formula
C18H20N6OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=NC=CN=C3
InChI
InChI=1S/C18H20N6OS/c1-3-13-5-7-14(8-6-13)21-16(25)12-26-18-23-22-17(24(18)4-2)15-11-19-9-10-20-15/h5-11H,3-4,12H2,1-2H3,(H,21,25)
InChIKey
XMZPROHPFVDGKD-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.14194 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14922 186.4
[M+Na]+ 391.13116 195.3
[M-H]- 367.13466 190.5
[M+NH4]+ 386.17576 194.2
[M+K]+ 407.10510 188.1
[M+H-H2O]+ 351.13920 175.4
[M+HCOO]- 413.14014 200.6
[M+CH3COO]- 427.15579 195.3
[M+Na-2H]- 389.11661 186.8
[M]+ 368.14139 190.3
[M]- 368.14249 190.3
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.