CID 384490

Nsc674323

Structural Information

Molecular Formula
C12H13ClN4O2
SMILES
CC(=O)NN1C(=NN(C1=O)C)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H13ClN4O2/c1-8(18)14-17-11(15-16(2)12(17)19)7-9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3,(H,14,18)
InChIKey
RXFKIDXZPCDRHM-UHFFFAOYSA-N
Compound name
N-[3-[(4-chlorophenyl)methyl]-1-methyl-5-oxo-1,2,4-triazol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0727 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07998 161.1
[M+Na]+ 303.06192 172.1
[M-H]- 279.06542 164.9
[M+NH4]+ 298.10652 175.9
[M+K]+ 319.03586 167.0
[M+H-H2O]+ 263.06996 152.6
[M+HCOO]- 325.07090 179.0
[M+CH3COO]- 339.08655 200.1
[M+Na-2H]- 301.04737 163.4
[M]+ 280.07215 165.3
[M]- 280.07325 165.3
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.