CID 3009097

1-[2-[(2,4-dichlorophenyl)methoxy]-2-(1-naphthyl)ethyl]-1,2,4-triazole

Structural Information

Molecular Formula
C21H17Cl2N3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C(CN3C=NC=N3)OCC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H17Cl2N3O/c22-17-9-8-16(20(23)10-17)12-27-21(11-26-14-24-13-25-26)19-7-3-5-15-4-1-2-6-18(15)19/h1-10,13-14,21H,11-12H2
InChIKey
CRPNVOLCOBTQMK-UHFFFAOYSA-N
Compound name
1-[2-[(2,4-dichlorophenyl)methoxy]-2-naphthalen-1-ylethyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.07486 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08214 190.8
[M+Na]+ 420.06408 201.0
[M-H]- 396.06758 196.5
[M+NH4]+ 415.10868 201.4
[M+K]+ 436.03802 192.3
[M+H-H2O]+ 380.07212 179.3
[M+HCOO]- 442.07306 200.9
[M+CH3COO]- 456.08871 200.2
[M+Na-2H]- 418.04953 193.6
[M]+ 397.07431 197.2
[M]- 397.07541 197.2
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.