CID 139595450

Dtxsid701027418

Structural Information

Molecular Formula
C16H22ClN3O2
SMILES
CC(C)(C)C(CN1C=NC=N1)(C(CC2=CC=C(C=C2)Cl)O)O
InChI
InChI=1S/C16H22ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)14(21)8-12-4-6-13(17)7-5-12/h4-7,10-11,14,21-22H,8-9H2,1-3H3
InChIKey
IRDRELWMVRYDCP-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

323.14005 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.147326 177.4
[M+Na]+ 346.129268 184.0
[M-H]- 322.132774 177.6
[M+NH4]+ 341.173873 188.8
[M+K]+ 362.103208 178.8
[M+H-H2O]+ 306.137310 169.4
[M+HCOO]- 368.138251 186.3
[M+CH3COO]- 382.153901 200.9
[M+Na-2H]- 344.114716 180.4
[M]+ 323.13950142 179.1
[M]- 323.14059858 179.1
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.