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

literature stripe

Patent stripe

patents stripe