CID 10870725

127296-24-6

Structural Information

Molecular Formula

C₁₇H₁₃ClFN₃

SMILES

C1=CC=C(C(=C1)/C=C(\CN2C=NC=N2)/C3=CC=C(C=C3)F)Cl

InChI

InChI=1S/C17H13ClFN3/c18-17-4-2-1-3-14(17)9-15(10-22-12-20-11-21-22)13-5-7-16(19)8-6-13/h1-9,11-12H,10H2/b15-9+

InChIKey

OMUJJDNUQGWFAT-OQLLNIDSSA-N

Compound name

1-[(Z)-3-(2-chlorophenyl)-2-(4-fluorophenyl)prop-2-enyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 11
Patents: 313.07822 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.085496	170.5
[M+Na]+	336.067438	179.7
[M-H]-	312.070944	174.6
[M+NH4]+	331.112043	183.0
[M+K]+	352.041378	171.6
[M+H-H2O]+	296.075480	158.8
[M+HCOO]-	358.076421	185.2
[M+CH3COO]-	372.092071	180.8
[M+Na-2H]-	334.052886	172.6
[M]+	313.07767142	170.7
[M]-	313.07876858	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe