CID 9567626

Acetic acid, [(3-ethyl-1h-1,2,4-triazol-5-yl)thio]-, [(1e)-1-(4-chlorophenyl)ethylidene]hydrazide

Structural Information

Molecular Formula
C14H16ClN5OS
SMILES
CCC1=NC(=NN1)SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H16ClN5OS/c1-3-12-16-14(20-18-12)22-8-13(21)19-17-9(2)10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,21)(H,16,18,20)/b17-9+
InChIKey
AQXOUOULVMQELW-RQZCQDPDSA-N
Compound name
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.07642 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08370 176.3
[M+Na]+ 360.06564 184.0
[M-H]- 336.06914 179.6
[M+NH4]+ 355.11024 188.7
[M+K]+ 376.03958 177.7
[M+H-H2O]+ 320.07368 167.6
[M+HCOO]- 382.07462 188.5
[M+CH3COO]- 396.09027 210.2
[M+Na-2H]- 358.05109 176.1
[M]+ 337.07587 179.9
[M]- 337.07697 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.