CID 381647

Nsc668466

Structural Information

Molecular Formula
C15H15ClN4O4
SMILES
CC(=O)N1C(=O)N(C(=N1)CC2=CC=C(C=C2)Cl)N(C(=O)C)C(=O)C
InChI
InChI=1S/C15H15ClN4O4/c1-9(21)18-15(24)20(19(10(2)22)11(3)23)14(17-18)8-12-4-6-13(16)7-5-12/h4-7H,8H2,1-3H3
InChIKey
TZDYUBYRCDBXOP-UHFFFAOYSA-N
Compound name
N-acetyl-N-[1-acetyl-3-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0782 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08548 175.0
[M+Na]+ 373.06742 184.7
[M-H]- 349.07092 180.5
[M+NH4]+ 368.11202 187.3
[M+K]+ 389.04136 181.6
[M+H-H2O]+ 333.07546 166.5
[M+HCOO]- 395.07640 191.5
[M+CH3COO]- 409.09205 215.6
[M+Na-2H]- 371.05287 173.7
[M]+ 350.07765 181.9
[M]- 350.07875 181.9
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.