CID 1891881

618880-38-9

Structural Information

Molecular Formula
C20H21N5OS
SMILES
CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)C
InChI
InChI=1S/C20H21N5OS/c1-4-11-25-19(17-7-5-6-10-21-17)23-24-20(25)27-13-18(26)22-16-9-8-14(2)15(3)12-16/h4-10,12H,1,11,13H2,2-3H3,(H,22,26)
InChIKey
ATOKQVRHDBTLFC-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-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

379.14667 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15395 191.7
[M+Na]+ 402.13589 200.7
[M-H]- 378.13939 197.0
[M+NH4]+ 397.18049 200.5
[M+K]+ 418.10983 192.8
[M+H-H2O]+ 362.14393 181.1
[M+HCOO]- 424.14487 206.6
[M+CH3COO]- 438.16052 200.8
[M+Na-2H]- 400.12134 190.2
[M]+ 379.14612 195.5
[M]- 379.14722 195.5
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.