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

9
Patents

313.07822 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08550 170.5
[M+Na]+ 336.06744 179.7
[M-H]- 312.07094 174.6
[M+NH4]+ 331.11204 183.0
[M+K]+ 352.04138 171.6
[M+H-H2O]+ 296.07548 158.8
[M+HCOO]- 358.07642 185.2
[M+CH3COO]- 372.09207 180.8
[M+Na-2H]- 334.05289 172.6
[M]+ 313.07767 170.7
[M]- 313.07877 170.7
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