CID 3247701

585557-33-1

Structural Information

Molecular Formula
C21H23N5OS
SMILES
CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C21H23N5OS/c1-4-13-26-20(18-11-7-8-12-22-18)24-25-21(26)28-14-19(27)23-17-10-6-5-9-16(17)15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,23,27)
InChIKey
YKRFHIUPJPCIPF-UHFFFAOYSA-N
Compound name
N-(2-propan-2-ylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16960 194.9
[M+Na]+ 416.15154 202.2
[M-H]- 392.15504 199.8
[M+NH4]+ 411.19614 202.8
[M+K]+ 432.12548 194.8
[M+H-H2O]+ 376.15958 184.1
[M+HCOO]- 438.16052 208.6
[M+CH3COO]- 452.17617 222.7
[M+Na-2H]- 414.13699 192.9
[M]+ 393.16177 198.2
[M]- 393.16287 198.2
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.