CID 133052787

Teb_m324b *

Structural Information

Molecular Formula
C16H22ClN3O2
SMILES
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC(=O)N2)O
InChI
InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,10-20-11-18-14(21)19-20)9-8-12-4-6-13(17)7-5-12/h4-7,11,22H,8-10H2,1-3H3,(H,19,21)
InChIKey
PEKHDQCGVPPILP-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-chlorophenyl)ethyl]-2-hydroxy-3,3-dimethylbutyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.14005 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.147326 178.4
[M+Na]+ 346.129268 186.5
[M-H]- 322.132774 178.8
[M+NH4]+ 341.173873 190.1
[M+K]+ 362.103208 180.1
[M+H-H2O]+ 306.137310 170.5
[M+HCOO]- 368.138251 188.4
[M+CH3COO]- 382.153901 200.5
[M+Na-2H]- 344.114716 181.6
[M]+ 323.13950142 180.3
[M]- 323.14059858 180.3
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.