CID 1995435

587011-30-1

Structural Information

Molecular Formula
C19H20ClN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=CC=NC=C3
InChI
InChI=1S/C19H20ClN5OS/c1-4-25-18(14-5-7-21-8-6-14)23-24-19(25)27-11-16(26)22-17-13(3)9-12(2)10-15(17)20/h5-10H,4,11H2,1-3H3,(H,22,26)
InChIKey
HQQNYGZBSLTCPZ-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-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

401.1077 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11498 194.2
[M+Na]+ 424.09692 204.6
[M-H]- 400.10042 199.9
[M+NH4]+ 419.14152 203.4
[M+K]+ 440.07086 196.5
[M+H-H2O]+ 384.10496 184.2
[M+HCOO]- 446.10590 204.5
[M+CH3COO]- 460.12155 203.5
[M+Na-2H]- 422.08237 192.0
[M]+ 401.10715 200.8
[M]- 401.10825 200.8
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.