CID 5468879

Nsc678480

Structural Information

Molecular Formula
C16H19ClN4O3
SMILES
CCOC(=O)CC/C(=N/N1C(=NNC1=O)CC2=CC=C(C=C2)Cl)/C
InChI
InChI=1S/C16H19ClN4O3/c1-3-24-15(22)9-4-11(2)20-21-14(18-19-16(21)23)10-12-5-7-13(17)8-6-12/h5-8H,3-4,9-10H2,1-2H3,(H,19,23)/b20-11+
InChIKey
HTTFSRNPYUUVCF-RGVLZGJSSA-N
Compound name
ethyl (4E)-4-[[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]imino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.11456 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12184 180.3
[M+Na]+ 373.10378 188.4
[M-H]- 349.10728 183.3
[M+NH4]+ 368.14838 191.7
[M+K]+ 389.07772 183.1
[M+H-H2O]+ 333.11182 170.8
[M+HCOO]- 395.11276 196.3
[M+CH3COO]- 409.12841 212.2
[M+Na-2H]- 371.08923 180.4
[M]+ 350.11401 185.5
[M]- 350.11511 185.5
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.