CID 9567627

2-[(3-ethyl-1h-1,2,4-triazol-5-yl)sulfanyl]-n-[(e)-1-(4-nitrophenyl)ethylideneamino]acetamide

Structural Information

Molecular Formula
C14H16N6O3S
SMILES
CCC1=NC(=NN1)SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H16N6O3S/c1-3-12-15-14(19-17-12)24-8-13(21)18-16-9(2)10-4-6-11(7-5-10)20(22)23/h4-7H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+
InChIKey
MDFUULXVHDYNDY-CXUHLZMHSA-N
Compound name
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-nitrophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.10046 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10774 175.7
[M+Na]+ 371.08968 180.2
[M-H]- 347.09318 179.0
[M+NH4]+ 366.13428 185.2
[M+K]+ 387.06362 171.7
[M+H-H2O]+ 331.09772 170.4
[M+HCOO]- 393.09866 193.4
[M+CH3COO]- 407.11431 207.4
[M+Na-2H]- 369.07513 179.1
[M]+ 348.09991 174.9
[M]- 348.10101 174.9
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.