CID 3072163

Brn 5455636

Structural Information

Molecular Formula
C22H19ClN4O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=CN=CC=C3)COC4=CC(=C(C=C4)Cl)C
InChI
InChI=1S/C22H19ClN4O/c1-15-5-7-18(8-6-15)27-21(14-28-19-9-10-20(23)16(2)12-19)25-26-22(27)17-4-3-11-24-13-17/h3-13H,14H2,1-2H3
InChIKey
KLWYPQCTZLRIEU-UHFFFAOYSA-N
Compound name
3-[5-[(4-chloro-3-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.12473 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13201 194.8
[M+Na]+ 413.11395 205.2
[M-H]- 389.11745 202.5
[M+NH4]+ 408.15855 202.9
[M+K]+ 429.08789 196.5
[M+H-H2O]+ 373.12199 181.6
[M+HCOO]- 435.12293 209.2
[M+CH3COO]- 449.13858 204.2
[M+Na-2H]- 411.09940 195.6
[M]+ 390.12418 199.1
[M]- 390.12528 199.1
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.