CID 389503

Nsc685789

Structural Information

Molecular Formula
C15H16ClN3O4
SMILES
CC(=O)N1C(=O)N(C(=N1)CC2=CC=C(C=C2)Cl)CCOC(=O)C
InChI
InChI=1S/C15H16ClN3O4/c1-10(20)19-15(22)18(7-8-23-11(2)21)14(17-19)9-12-3-5-13(16)6-4-12/h3-6H,7-9H2,1-2H3
InChIKey
YWNSLLUTTNYAPV-UHFFFAOYSA-N
Compound name
2-[1-acetyl-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.08295 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09023 173.1
[M+Na]+ 360.07217 183.4
[M-H]- 336.07567 176.8
[M+NH4]+ 355.11677 185.6
[M+K]+ 376.04611 179.0
[M+H-H2O]+ 320.08021 164.5
[M+HCOO]- 382.08115 188.7
[M+CH3COO]- 396.09680 207.6
[M+Na-2H]- 358.05762 172.6
[M]+ 337.08240 180.5
[M]- 337.08350 180.5
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.