CID 3088271

Brn 4194825

Structural Information

Molecular Formula
C13H16ClN3O
SMILES
CCCN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC
InChI
InChI=1S/C13H16ClN3O/c1-3-9-17-13(18)16(4-2)12(15-17)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey
HZBQHUZXZWRDEP-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-4-ethyl-2-propyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.09818 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10546 159.0
[M+Na]+ 288.08740 170.6
[M-H]- 264.09090 162.3
[M+NH4]+ 283.13200 174.9
[M+K]+ 304.06134 164.8
[M+H-H2O]+ 248.09544 150.4
[M+HCOO]- 310.09638 176.0
[M+CH3COO]- 324.11203 196.6
[M+Na-2H]- 286.07285 161.3
[M]+ 265.09763 164.1
[M]- 265.09873 164.1
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.