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 193.3
[M+Na]+ 422.08129 201.9
[M-H]- 398.08479 200.8
[M+NH4]+ 417.12589 203.6
[M+K]+ 438.05523 194.1
[M+H-H2O]+ 382.08933 182.8
[M+HCOO]- 444.09027 207.7
[M+CH3COO]- 458.10592 202.8
[M+Na-2H]- 420.06674 193.8
[M]+ 399.09152 199.0
[M]- 399.09262 199.0
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.