CID 3007539

1h-1,2,4-triazole, 1-[1-(5-chloro-2-methoxyphenyl)-2-ethyl-1-butenyl]-

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CCC(=C(C1=C(C=CC(=C1)Cl)OC)N2C=NC=N2)CC
InChI
InChI=1S/C15H18ClN3O/c1-4-11(5-2)15(19-10-17-9-18-19)13-8-12(16)6-7-14(13)20-3/h6-10H,4-5H2,1-3H3
InChIKey
MWYXMQMCSUVTJM-UHFFFAOYSA-N
Compound name
1-[1-(5-chloro-2-methoxyphenyl)-2-ethylbut-1-enyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

291.11383 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 167.4
[M+Na]+ 314.10305 175.8
[M-H]- 290.10655 170.0
[M+NH4]+ 309.14765 181.5
[M+K]+ 330.07699 170.6
[M+H-H2O]+ 274.11109 158.2
[M+HCOO]- 336.11203 181.9
[M+CH3COO]- 350.12768 201.2
[M+Na-2H]- 312.08850 168.0
[M]+ 291.11328 171.2
[M]- 291.11438 171.2
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.