CID 139595071

Dtxsid401029508

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
CC(C)(C)C(CN1C=NC=N1)(/C=C(/C2=CC=C(C=C2)Cl)\O)O
InChI
InChI=1S/C16H20ClN3O2/c1-15(2,3)16(22,9-20-11-18-10-19-20)8-14(21)12-4-6-13(17)7-5-12/h4-8,10-11,21-22H,9H2,1-3H3/b14-8-
InChIKey
GIXOLRFGEDKSCV-ZSOIEALJSA-N
Compound name
(Z)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

321.1244 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13168 175.8
[M+Na]+ 344.11362 186.6
[M+NH4]+ 339.15822 180.8
[M+K]+ 360.08756 183.9
[M-H]- 320.11712 174.8
[M+Na-2H]- 342.09907 181.0
[M]+ 321.12385 177.2
[M]- 321.12495 177.2
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.