CID 388170

Nsc682735

Structural Information

Molecular Formula
C12H12ClN3O3
SMILES
CCCC(=O)N1C(=O)N(C(=O)N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN3O3/c1-2-3-10(17)16-12(19)15(11(18)14-16)9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,14,18)
InChIKey
NKQXNINPHCKIJA-UHFFFAOYSA-N
Compound name
1-butanoyl-4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

281.05673 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.06401 158.7
[M+Na]+ 304.04595 170.3
[M-H]- 280.04945 161.2
[M+NH4]+ 299.09055 173.0
[M+K]+ 320.01989 164.5
[M+H-H2O]+ 264.05399 150.8
[M+HCOO]- 326.05493 174.5
[M+CH3COO]- 340.07058 194.1
[M+Na-2H]- 302.03140 160.1
[M]+ 281.05618 162.4
[M]- 281.05728 162.4
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

patents stripe