CID 3007540

1-[1-(5-chloro-2-isobutoxy-phenyl)-2-ethyl-but-1-enyl]-1,2,4-triazole

Structural Information

Molecular Formula
C18H24ClN3O
SMILES
CCC(=C(C1=C(C=CC(=C1)Cl)OCC(C)C)N2C=NC=N2)CC
InChI
InChI=1S/C18H24ClN3O/c1-5-14(6-2)18(22-12-20-11-21-22)16-9-15(19)7-8-17(16)23-10-13(3)4/h7-9,11-13H,5-6,10H2,1-4H3
InChIKey
UOYVXWIZQWBEBZ-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.1608 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16808 180.5
[M+Na]+ 356.15002 187.3
[M-H]- 332.15352 182.7
[M+NH4]+ 351.19462 192.8
[M+K]+ 372.12396 181.8
[M+H-H2O]+ 316.15806 170.9
[M+HCOO]- 378.15900 193.1
[M+CH3COO]- 392.17465 210.8
[M+Na-2H]- 354.13547 178.4
[M]+ 333.16025 184.9
[M]- 333.16135 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.