CID 3149085

142529-69-9

Structural Information

Molecular Formula
C19H21N5OS
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC)C3=CN=CC=C3
InChI
InChI=1S/C19H21N5OS/c1-3-14-8-5-6-10-16(14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-9-7-11-20-12-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)
InChIKey
BXVKRIAAIBSDHZ-UHFFFAOYSA-N
Compound name
N-(2-ethylphenyl)-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

367.14667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15395 187.0
[M+Na]+ 390.13589 195.3
[M-H]- 366.13939 192.1
[M+NH4]+ 385.18049 196.1
[M+K]+ 406.10983 188.3
[M+H-H2O]+ 350.14393 176.3
[M+HCOO]- 412.14487 202.2
[M+CH3COO]- 426.16052 196.2
[M+Na-2H]- 388.12134 186.8
[M]+ 367.14612 190.8
[M]- 367.14722 190.8
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.