CID 3842051

618441-38-6

Structural Information

Molecular Formula
C16H23N5OS
SMILES
CCCN(C1=CC=CC=C1)C(=O)CSC2=NN=C(N2N)C(C)C
InChI
InChI=1S/C16H23N5OS/c1-4-10-20(13-8-6-5-7-9-13)14(22)11-23-16-19-18-15(12(2)3)21(16)17/h5-9,12H,4,10-11,17H2,1-3H3
InChIKey
XSNHEVXQFPHRBK-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-propylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.16232 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16960 179.6
[M+Na]+ 356.15154 185.6
[M-H]- 332.15504 183.6
[M+NH4]+ 351.19614 191.6
[M+K]+ 372.12548 182.0
[M+H-H2O]+ 316.15958 169.9
[M+HCOO]- 378.16052 195.4
[M+CH3COO]- 392.17617 216.7
[M+Na-2H]- 354.13699 177.3
[M]+ 333.16177 183.1
[M]- 333.16287 183.1
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.