CID 3007538

1-[1-(5-chloro-2-isobutoxy-phenyl)vinyl]-1,2,4-triazole

Structural Information

Molecular Formula
C14H16ClN3O
SMILES
CC(C)COC1=C(C=C(C=C1)Cl)C(=C)N2C=NC=N2
InChI
InChI=1S/C14H16ClN3O/c1-10(2)7-19-14-5-4-12(15)6-13(14)11(3)18-9-16-8-17-18/h4-6,8-10H,3,7H2,1-2H3
InChIKey
XWSLVSWNJZLWMD-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.09818 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10546 162.6
[M+Na]+ 300.08740 171.3
[M-H]- 276.09090 165.2
[M+NH4]+ 295.13200 177.1
[M+K]+ 316.06134 166.3
[M+H-H2O]+ 260.09544 153.5
[M+HCOO]- 322.09638 177.4
[M+CH3COO]- 336.11203 198.9
[M+Na-2H]- 298.07285 163.7
[M]+ 277.09763 166.1
[M]- 277.09873 166.1
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.