CID 1051800

578757-57-0

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CN=CC=C3
InChI
InChI=1S/C20H21N5O2S/c1-4-10-25-19(15-6-5-9-21-12-15)23-24-20(25)28-13-18(26)22-16-11-14(2)7-8-17(16)27-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,22,26)
InChIKey
UGDXZCYCPHJSEX-UHFFFAOYSA-N
Compound name
N-(2-methoxy-5-methylphenyl)-2-[(4-prop-2-enyl-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

395.1416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 194.6
[M+Na]+ 418.13082 203.2
[M-H]- 394.13432 199.9
[M+NH4]+ 413.17542 202.6
[M+K]+ 434.10476 196.0
[M+H-H2O]+ 378.13886 183.8
[M+HCOO]- 440.13980 209.7
[M+CH3COO]- 454.15545 222.2
[M+Na-2H]- 416.11627 193.3
[M]+ 395.14105 199.7
[M]- 395.14215 199.7
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.