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]+ 324.14733 177.4
[M+Na]+ 346.12927 184.0
[M-H]- 322.13277 177.6
[M+NH4]+ 341.17387 188.8
[M+K]+ 362.10321 178.8
[M+H-H2O]+ 306.13731 169.4
[M+HCOO]- 368.13825 186.3
[M+CH3COO]- 382.15390 200.9
[M+Na-2H]- 344.11472 180.4
[M]+ 323.13950 179.1
[M]- 323.14060 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.