CID 1071787

618427-06-8

Structural Information

Molecular Formula
C19H21N5OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC)C3=CC=NC=C3
InChI
InChI=1S/C19H21N5OS/c1-3-14-5-7-16(8-6-14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-9-11-20-12-10-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)
InChIKey
NIBLUYPKPWADLH-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

367.14667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15395 186.5
[M+Na]+ 390.13589 200.1
[M+NH4]+ 385.18049 192.7
[M+K]+ 406.10983 192.4
[M-H]- 366.13939 190.7
[M+Na-2H]- 388.12134 194.9
[M]+ 367.14612 190.0
[M]- 367.14722 190.0
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

patents stripe