CID 2012387

618427-10-4

Structural Information

Molecular Formula
C19H20ClN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C(=C2)C)Cl)OC)C3=CC=NC=C3
InChI
InChI=1S/C19H20ClN5O2S/c1-4-25-18(13-5-7-21-8-6-13)23-24-19(25)28-11-17(26)22-15-9-12(2)14(20)10-16(15)27-3/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKey
JKNOZXGAGKXUCL-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.10263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10991 196.8
[M+Na]+ 440.09185 206.8
[M-H]- 416.09535 202.5
[M+NH4]+ 435.13645 205.1
[M+K]+ 456.06579 199.4
[M+H-H2O]+ 400.09989 186.6
[M+HCOO]- 462.10083 207.3
[M+CH3COO]- 476.11648 205.9
[M+Na-2H]- 438.07730 194.8
[M]+ 417.10208 204.6
[M]- 417.10318 204.6
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.