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
4
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]+ 322.131676 177.1
[M+Na]+ 344.113618 184.1
[M-H]- 320.117124 177.3
[M+NH4]+ 339.158223 188.5
[M+K]+ 360.087558 178.2
[M+H-H2O]+ 304.121660 169.2
[M+HCOO]- 366.122601 186.2
[M+CH3COO]- 380.138251 199.4
[M+Na-2H]- 342.099066 180.0
[M]+ 321.12385142 178.0
[M]- 321.12494858 178.0
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.