CID 6878997

361165-31-3

Structural Information

Molecular Formula
C19H18ClN5OS
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C19H18ClN5OS/c1-2-25-18(14-8-4-3-5-9-14)23-24-19(25)27-13-17(26)22-21-12-15-10-6-7-11-16(15)20/h3-12H,2,13H2,1H3,(H,22,26)/b21-12+
InChIKey
DEENLNHRYSCHFK-CIAFOILYSA-N
Compound name
N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09935 192.7
[M+Na]+ 422.08129 206.5
[M+NH4]+ 417.12589 199.4
[M+K]+ 438.05523 197.5
[M-H]- 398.08479 198.1
[M+Na-2H]- 420.06674 201.6
[M]+ 399.09152 196.8
[M]- 399.09262 196.8
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.