CID 1949851

618426-45-2

Structural Information

Molecular Formula
C21H26N6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)N(CC)CC)C3=CN=CC=C3
InChI
InChI=1S/C21H26N6OS/c1-4-26(5-2)18-11-9-17(10-12-18)23-19(28)15-29-21-25-24-20(27(21)6-3)16-8-7-13-22-14-16/h7-14H,4-6,15H2,1-3H3,(H,23,28)
InChIKey
MZTCBFKYVMWWAO-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18887 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19615 198.3
[M+Na]+ 433.17809 204.7
[M-H]- 409.18159 204.5
[M+NH4]+ 428.22269 205.9
[M+K]+ 449.15203 198.7
[M+H-H2O]+ 393.18613 186.8
[M+HCOO]- 455.18707 214.2
[M+CH3COO]- 469.20272 230.7
[M+Na-2H]- 431.16354 197.7
[M]+ 410.18832 203.3
[M]- 410.18942 203.3
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.